109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.833383466819
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  N      -5.919287     -1.551392      4.874709
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.902021551772
  N      -3.650272     -3.221131      2.112369
  C      -3.746425     -4.120298      0.994682
  C      -2.997539     -5.433443      1.303901
  N      -3.571291     -6.000901      2.524326
  C      -4.816898     -6.688698      2.228444
  C      -5.666539     -6.678079      3.474695
  N      -5.772196     -5.332357      4.009251
  Mo     -4.000735     -4.306225      3.872778
  N      -2.705750     -5.354838      5.048217
  C      -1.818838     -6.130315      4.213747
  C      -2.641296     -6.913331      3.195142
  H      -1.212625     -6.851660      4.776514
  H      -1.101587     -5.481746      3.674366
  H      -3.221715     -7.660364      3.744060
  H      -1.997818     -7.435792      2.470023
  H      -6.641960     -7.105151      3.204342
  H      -5.221193     -7.357617      4.227207
  H      -5.349821     -6.140191      1.448905
  H      -4.630297     -7.713682      1.869357
  H      -3.373798     -3.713275      0.045937
  H      -4.806979     -4.350121      0.834037
  H      -1.945085     -5.198653      1.493451
  H      -3.053002     -6.148807      0.465681
  C       1.622050     -0.104616      1.627940
  C       0.409297     -1.009328      1.849226
  C      -0.551420     -1.140051      0.653690
  C      -1.124302      0.234030      0.277249
  C       0.217979     -1.669225     -0.571178
  C      -1.674466     -2.189478      0.900306
  C      -2.546855     -2.246079      2.184050
  C      -1.713955     -2.676480      3.411970
  C      -3.205405     -0.869958      2.419999
  C      -7.629135     -2.499510      1.007165
  C      -7.425850     -3.736934      1.878804
  C      -8.669478     -4.226051      2.641260
  C      -9.387653     -3.066706      3.346892
  C      -9.674799     -4.837116      1.646156
  C      -8.295244     -5.372946      3.616511
  C      -7.111067     -5.274290      4.638591
  C      -7.269424     -6.472870      5.615671
  C      -7.329978     -4.041636      5.491132
  C      -0.357798     -2.735941      9.980109
  C      -1.058997     -3.316098      8.750626
  C      -0.452655     -4.615813      8.179771
  C      -0.651182     -5.772574      9.163734
  C       1.060090     -4.424108      7.969808
  C      -1.025581     -4.929299      6.770942
  C      -2.465914     -5.458379      6.484018
  C      -3.545855     -4.623548      7.176758
  C      -2.659471     -6.928017      6.931294
  H       1.319478      0.910893      1.373979
  H       2.211078     -0.059912      2.545822
  H       2.267518     -0.485397      0.836987
  H       0.774091     -2.006473      2.116244
  H      -0.148426     -0.617797      2.702816
  H      -1.943556      0.126134     -0.435031
  H      -1.492071      0.772523      1.147976
  H      -0.355142      0.845305     -0.196097
  H       0.747147     -2.593454     -0.330356
  H       0.945519     -0.939184     -0.924632
  H      -0.472442     -1.875564     -1.391079
  H      -2.361417     -2.064463      0.056170
  H      -1.205997     -3.175093      0.793448
  H      -1.385044     -1.840165      4.031393
  H      -0.832092     -3.241645      3.108046
  H      -2.363092     -3.343315      4.014316
  H      -4.068111     -0.994786      3.071984
  H      -2.515968     -0.153971      2.867356
  H      -3.570583     -0.470564      1.474072
  H      -6.697107     -2.261680      0.491426
  H      -8.400382     -2.659282      0.251916
  H      -7.906125     -1.634006      1.607964
  H      -6.619906     -3.535221      2.592724
  H      -7.091678     -4.561269      1.237581
  H      -9.935269     -2.468256      2.617500
  H     -10.109958     -3.450194      4.069003
  H      -8.692798     -2.410428      3.865003
  H     -10.545427     -5.227383      2.176949
  H      -9.222598     -5.657037      1.084397
  H     -10.023496     -4.089167      0.933514
  H      -8.115986     -6.257368      2.996422
  H      -9.190057     -5.592563      4.209179
  H      -6.378953     -6.550362      6.241950
  H      -7.403835     -7.418794      5.089558
  H      -8.135183     -6.319315      6.260125
  H      -8.375415     -3.988543      5.795046
  H      -6.717111     -4.095657      6.389523
  H      -7.080398     -3.171341      4.921175
  H      -0.286685     -3.472101     10.780923
  H       0.644390     -2.379750      9.743515
  H      -0.932288     -1.887462     10.356108
  H      -1.052966     -2.554795      7.962794
  H      -2.098040     -3.505856      9.023992
  H      -0.356079     -6.718037      8.708076
  H      -1.690030     -5.846692      9.482993
  H      -0.036166     -5.624475     10.052509
  H       1.498671     -5.317723      7.521875
  H       1.568906     -4.245604      8.916429
  H       1.254266     -3.580122      7.305253
  H      -0.342729     -5.658640      6.322397
  H      -0.929956     -4.010955      6.177288
  H      -3.661223     -4.908542      8.221717
  H      -3.298541     -3.566035      7.121289
  H      -4.483119     -4.808176      6.647921
  H      -3.552780     -7.319662      6.439622
  H      -1.812860     -7.559147      6.659388
  H      -2.802445     -7.003332      8.006723
  N      -5.011495     -2.566247      4.515010
  N      -5.630492     -1.425321      4.875556
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.958620946209
  N      -3.640525     -3.227927      2.113364
  C      -3.738947     -4.123485      0.982472
  C      -2.981204     -5.433397      1.278317
  N      -3.553697     -6.011541      2.504532
  C      -4.805941     -6.701894      2.204277
  C      -5.650442     -6.698787      3.450310
  N      -5.762146     -5.347642      4.002818
  Mo     -3.985132     -4.318129      3.869556
  N      -2.694230     -5.369532      5.034039
  C      -1.797666     -6.148328      4.197436
  C      -2.616495     -6.931291      3.177511
  H      -1.190800     -6.869297      4.763454
  H      -1.078482     -5.497875      3.661056
  H      -3.199361     -7.681276      3.723889
  H      -1.971794     -7.452816      2.450647
  H      -6.623737     -7.127328      3.177985
  H      -5.201217     -7.384007      4.196601
  H      -5.341539     -6.149207      1.425821
  H      -4.616771     -7.725298      1.838407
  H      -3.371734     -3.706373      0.034759
  H      -4.801597     -4.357399      0.822398
  H      -1.926663     -5.196086      1.465943
  H      -3.036565     -6.146165      0.435648
  C       1.635871     -0.105756      1.600617
  C       0.422306     -1.011792      1.828289
  C      -0.548938     -1.139519      0.637646
  C      -1.124789      0.238299      0.268529
  C       0.211158     -1.667317     -0.595570
  C      -1.671380     -2.190466      0.890635
  C      -2.531306     -2.245333      2.182450
  C      -1.687826     -2.676663      3.405278
  C      -3.186920     -0.867899      2.427763
  C      -7.644457     -2.466215      1.032633
  C      -7.438357     -3.714280      1.892190
  C      -8.678925     -4.212228      2.660330
  C      -9.390316     -3.055602      3.383793
  C      -9.691962     -4.813738      1.665219
  C      -8.301331     -5.373150      3.624106
  C      -7.111863     -5.292355      4.645726
  C      -7.268295     -6.500689      5.614090
  C      -7.323861     -4.066094      5.516961
  C      -0.408274     -2.709263      9.983322
  C      -1.094227     -3.300302      8.747513
  C      -0.476839     -4.604311      8.191898
  C      -0.684291     -5.756585      9.183893
  C       1.039316     -4.410081      7.997313
  C      -1.033039     -4.928907      6.776960
  C      -2.470051     -5.462669      6.480031
  C      -3.561872     -4.620894      7.155041
  C      -2.664813     -6.930539      6.935932
  H       1.332669      0.915202      1.350208
  H       2.235057     -0.062090      2.516536
  H       2.279047     -0.484728      0.800914
  H       0.788645     -2.013458      2.091551
  H      -0.131357     -0.621899      2.690002
  H      -1.952749      0.133065     -0.440653
  H      -1.488110      0.778044      1.145822
  H      -0.356371      0.853359     -0.210637
  H       0.743548     -2.596443     -0.360648
  H       0.939638     -0.934771     -0.955135
  H      -0.488169     -1.872214     -1.414085
  H      -2.366971     -2.064616      0.049727
  H      -1.202685     -3.179212      0.777170
  H      -1.354660     -1.841663      4.028236
  H      -0.805974     -3.244963      3.094505
  H      -2.329052     -3.347321      4.015044
  H      -4.044241     -0.990472      3.090320
  H      -2.489668     -0.150723      2.871360
  H      -3.562079     -0.464092      1.482503
  H      -6.711876     -2.221991      0.511712
  H      -8.423027     -2.615091      0.276338
  H      -7.917510     -1.602503      1.645559
  H      -6.627564     -3.520338      2.602706
  H      -7.106951     -4.535518      1.239271
  H      -9.943666     -2.445289      2.662361
  H     -10.111709     -3.445069      4.110338
  H      -8.688808     -2.402434      3.906626
  H     -10.563608     -5.210063      2.199028
  H      -9.242007     -5.632160      1.091042
  H     -10.046292     -4.056223      0.958740
  H      -8.130392     -6.253049      2.990127
  H      -9.196189     -5.597287      4.220942
  H      -6.372322     -6.585771      6.238783
  H      -7.409554     -7.447646      5.083998
  H      -8.133924     -6.346199      6.264811
  H      -8.371598     -4.017198      5.827331
  H      -6.704875     -4.129268      6.416603
  H      -7.077360     -3.178819      4.963550
  H      -0.343807     -3.441537     10.794545
  H       0.600060     -2.350712      9.757190
  H      -0.989884     -1.856398     10.349442
  H      -1.081721     -2.542952      7.951171
  H      -2.139744     -3.491270      9.009140
  H      -0.380506     -6.709382      8.738490
  H      -1.730590     -5.833070      9.493915
  H      -0.078145     -5.600217     10.082371
  H       1.486710     -5.309274      7.558958
  H       1.539761     -4.222458      8.951633
  H       1.241070     -3.567121      7.326249
  H      -0.341066     -5.661911      6.339641
  H      -0.932092     -4.012394      6.176254
  H      -3.687574     -4.897394      8.205006
  H      -3.320024     -3.557880      7.093731
  H      -4.500479     -4.808441      6.621672
  H      -3.555275     -7.331389      6.437856
  H      -1.810693     -7.564458      6.676736
  H      -2.818292     -6.997675      8.014424
  N      -4.942656     -2.604789      4.559865
  N      -5.473554     -1.572104      4.894952
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.974823088192
  N      -3.636775     -3.239512      2.122628
  C      -3.728410     -4.129232      0.977212
  C      -2.957342     -5.431733      1.257646
  N      -3.530922     -6.024772      2.484251
  C      -4.790132     -6.718085      2.172508
  C      -5.635547     -6.727616      3.417247
  N      -5.754311     -5.372920      3.987669
  Mo     -3.979860     -4.338012      3.870925
  N      -2.692558     -5.388677      5.022644
  C      -1.779515     -6.164620      4.188018
  C      -2.586972     -6.949198      3.161375
  H      -1.171952     -6.881895      4.761879
  H      -1.058502     -5.508436      3.660506
  H      -3.172986     -7.704876      3.699521
  H      -1.937918     -7.465461      2.432927
  H      -6.607986     -7.158004      3.141785
  H      -5.185460     -7.419919      4.157350
  H      -5.323825     -6.159111      1.394414
  H      -4.594832     -7.737995      1.797053
  H      -3.366037     -3.696629      0.033788
  H      -4.790550     -4.371152      0.812841
  H      -1.902882     -5.189892      1.448739
  H      -3.007071     -6.140967      0.409792
  C       1.637367     -0.099640      1.562166
  C       0.425978     -1.007255      1.804080
  C      -0.558860     -1.138919      0.622368
  C      -1.139943      0.239735      0.256043
  C       0.189128     -1.669654     -0.618205
  C      -1.678756     -2.192047      0.889058
  C      -2.524438     -2.243090      2.189413
  C      -1.667165     -2.671080      3.407923
  C      -3.178358     -0.864767      2.439313
  C      -7.639227     -2.455096      1.033924
  C      -7.436871     -3.705620      1.893331
  C      -8.674324     -4.192539      2.678589
  C      -9.363370     -3.025245      3.411436
  C      -9.705668     -4.783789      1.695448
  C      -8.299449     -5.361083      3.638827
  C      -7.101655     -5.300117      4.651235
  C      -7.264366     -6.511102      5.614104
  C      -7.284041     -4.071824      5.537731
  C      -0.468549     -2.692000      9.989539
  C      -1.141412     -3.293009      8.749626
  C      -0.508840     -4.595390      8.201790
  C      -0.712706     -5.746529      9.199167
  C       1.007785     -4.389039      8.015142
  C      -1.053964     -4.929429      6.782566
  C      -2.484706     -5.474383      6.478151
  C      -3.590581     -4.635487      7.138504
  C      -2.670954     -6.942546      6.935135
  H       1.332344      0.924302      1.311553
  H       2.249854     -0.051052      2.472449
  H       2.275835     -0.478229      0.754064
  H       0.794863     -2.010855      2.067500
  H      -0.121068     -0.617370      2.673302
  H      -1.977143      0.133235     -0.447023
  H      -1.497811      0.784083      1.136671
  H      -0.375192      0.857303     -0.232685
  H       0.725623     -2.601180     -0.386983
  H       0.916298     -0.936675     -0.989278
  H      -0.519924     -1.877464     -1.431934
  H      -2.383191     -2.070056      0.052055
  H      -1.208739     -3.182317      0.771439
  H      -1.332625     -1.836478      4.034158
  H      -0.784752     -3.240783      3.091508
  H      -2.293808     -3.347710      4.029831
  H      -4.027297     -0.979169      3.113878
  H      -2.473758     -0.144386      2.873958
  H      -3.565049     -0.460119      1.495509
  H      -6.708197     -2.218154      0.500806
  H      -8.429503     -2.592542      0.282942
  H      -7.897111     -1.584498      1.649694
  H      -6.614969     -3.520796      2.594195
  H      -7.118367     -4.533104      1.237416
  H      -9.919052     -2.404752      2.695832
  H     -10.083430     -3.405234      4.149226
  H      -8.647822     -2.377515      3.928959
  H     -10.578689     -5.172129      2.239525
  H      -9.269420     -5.609770      1.115641
  H     -10.061873     -4.021362      0.990035
  H      -8.148989     -6.243329      2.998948
  H      -9.192886     -5.576918      4.245942
  H      -6.361644     -6.611266      6.231912
  H      -7.426427     -7.458585      5.085384
  H      -8.123849     -6.343721      6.275100
  H      -8.328696     -4.015683      5.865517
  H      -6.650508     -4.143963      6.431326
  H      -7.041245     -3.167864      4.996838
  H      -0.402561     -3.421451     10.807823
  H       0.542016     -2.325311      9.771416
  H      -1.058695     -1.839781     10.352167
  H      -1.131518     -2.538138      7.947264
  H      -2.190319     -3.491534      9.002377
  H      -0.397276     -6.702671      8.761024
  H      -1.762825     -5.833547      9.505348
  H      -0.112512     -5.581013     10.103784
  H       1.466489     -5.288765      7.581798
  H       1.504012     -4.191879      8.973487
  H       1.208887     -3.545029      7.339693
  H      -0.351379     -5.659994      6.350890
  H      -0.954969     -4.012592      6.178199
  H      -3.721275     -4.906531      8.192548
  H      -3.364109     -3.566084      7.072937
  H      -4.531012     -4.830313      6.605126
  H      -3.556297     -7.355911      6.431834
  H      -1.806704     -7.571287      6.683311
  H      -2.831238     -7.008959      8.015794
  N      -4.856457     -2.657948      4.642509
  N      -5.306931     -1.718668      4.976020
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.989873149589
  N      -3.632802     -3.266124      2.127328
  C      -3.709741     -4.149266      0.970487
  C      -2.924303     -5.439562      1.242096
  N      -3.500256     -6.044510      2.467104
  C      -4.762778     -6.744810      2.147769
  C      -5.612649     -6.764364      3.390910
  N      -5.745831     -5.404267      3.960703
  Mo     -3.981836     -4.364978      3.870471
  N      -2.696439     -5.414461      5.014712
  C      -1.758887     -6.174713      4.185876
  C      -2.548332     -6.965129      3.149930
  H      -1.150394     -6.885428      4.769252
  H      -1.036892     -5.508413      3.672035
  H      -3.133235     -7.729820      3.678757
  H      -1.892069     -7.471491      2.419760
  H      -6.580463     -7.204406      3.113545
  H      -5.162275     -7.456107      4.132013
  H      -5.295085     -6.186180      1.366648
  H      -4.556257     -7.761870      1.768316
  H      -3.350236     -3.700591      0.033057
  H      -4.768832     -4.403607      0.796341
  H      -1.871893     -5.189104      1.439718
  H      -2.964196     -6.149350      0.392776
  C       1.622853     -0.090696      1.537673
  C       0.416279     -1.003460      1.789228
  C      -0.578674     -1.142154      0.614876
  C      -1.168575      0.234619      0.249852
  C       0.161216     -1.674253     -0.630800
  C      -1.692301     -2.200816      0.893465
  C      -2.528447     -2.249079      2.199321
  C      -1.653627     -2.669598      3.413727
  C      -3.189659     -0.874059      2.449184
  C      -7.631458     -2.465370      0.993947
  C      -7.435348     -3.707293      1.868548
  C      -8.662386     -4.157903      2.694420
  C      -9.300422     -2.964123      3.433943
  C      -9.734525     -4.731933      1.744680
  C      -8.294711     -5.329955      3.656516
  C      -7.079708     -5.295510      4.649506
  C      -7.258091     -6.501537      5.615731
  C      -7.206282     -4.056755      5.542188
  C      -0.549038     -2.692902     10.006172
  C      -1.203778     -3.301506      8.759327
  C      -0.541250     -4.587382      8.203873
  C      -0.717563     -5.748274      9.197364
  C       0.970551     -4.344800      8.015818
  C      -1.080796     -4.925727      6.782238
  C      -2.501141     -5.495857      6.477068
  C      -3.625622     -4.673409      7.129035
  C      -2.659457     -6.968756      6.928183
  H       1.313287      0.934500      1.287151
  H       2.245141     -0.036525      2.443502
  H       2.258905     -0.465902      0.722882
  H       0.789255     -2.007309      2.054233
  H      -0.127305     -0.617605      2.664880
  H      -2.010265      0.123807     -0.450821
  H      -1.527875      0.780114      1.132067
  H      -0.408226      0.857982     -0.243345
  H       0.702035     -2.606715     -0.402169
  H       0.886046     -0.940110     -1.010957
  H      -0.554630     -1.885797     -1.440798
  H      -2.402030     -2.087906      0.057633
  H      -1.216816     -3.190295      0.774986
  H      -1.324357     -1.833657      4.043538
  H      -0.768950     -3.237777      3.093998
  H      -2.263909     -3.350373      4.049284
  H      -4.023847     -0.983264      3.144351
  H      -2.480525     -0.143421      2.864685
  H      -3.596822     -0.477370      1.508048
  H      -6.707404     -2.254318      0.433988
  H      -8.444060     -2.593414      0.261905
  H      -7.855830     -1.577435      1.602390
  H      -6.590682     -3.531580      2.544933
  H      -7.146141     -4.553393      1.219549
  H      -9.855889     -2.330705      2.726138
  H     -10.014817     -3.316590      4.194194
  H      -8.554579     -2.330821      3.931392
  H     -10.605527     -5.092312      2.315419
  H      -9.334295     -5.577348      1.162580
  H     -10.090462     -3.966808      1.038337
  H      -8.186118     -6.222654      3.020006
  H      -9.182752     -5.519639      4.283728
  H      -6.348469     -6.623364      6.223271
  H      -7.455494     -7.448783      5.094891
  H      -8.104634     -6.307945      6.289988
  H      -8.237855     -3.986753      5.912050
  H      -6.537759     -4.132843      6.412912
  H      -6.976765     -3.142873      4.998487
  H      -0.469543     -3.425592     10.823736
  H       0.457177     -2.303309      9.796359
  H      -1.157897     -1.853462     10.373998
  H      -1.211332     -2.542222      7.958431
  H      -2.252029     -3.523655      9.003250
  H      -0.377425     -6.697566      8.756758
  H      -1.767380     -5.865116      9.503548
  H      -0.122112     -5.571733     10.105752
  H       1.450686     -5.233869      7.577941
  H       1.465621     -4.137336      8.975280
  H       1.152628     -3.492702      7.341116
  H      -0.362555     -5.640789      6.345296
  H      -0.999005     -4.003096      6.181344
  H      -3.744416     -4.931960      8.189953
  H      -3.432394     -3.596323      7.046754
  H      -4.569224     -4.896822      6.608506
  H      -3.540644     -7.399706      6.427780
  H      -1.782443     -7.581487      6.671028
  H      -2.812721     -7.042273      8.011672
  N      -4.776396     -2.709180      4.719016
  N      -5.213717     -1.730732      5.108166
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5714.999556988344
  N      -3.646100     -3.277632      2.161982
  C      -3.729529     -4.154912      0.995530
  C      -2.942796     -5.444922      1.250807
  N      -3.514506     -6.056680      2.477876
  C      -4.787324     -6.750418      2.160241
  C      -5.637528     -6.766135      3.402058
  N      -5.757256     -5.402747      3.964250
  Mo     -3.997677     -4.373786      3.897377
  N      -2.712227     -5.427994      5.022999
  C      -1.770747     -6.188708      4.193574
  C      -2.560811     -6.980215      3.159939
  H      -1.164382     -6.896163      4.783223
  H      -1.046850     -5.522792      3.683600
  H      -3.148891     -7.744958      3.685648
  H      -1.910522     -7.485541      2.423876
  H      -6.613979     -7.194739      3.127322
  H      -5.199398     -7.461912      4.146333
  H      -5.312341     -6.186197      1.378418
  H      -4.584737     -7.767070      1.777329
  H      -3.379592     -3.694740      0.061184
  H      -4.789591     -4.407023      0.824143
  H      -1.888772     -5.199563      1.446139
  H      -2.988248     -6.154469      0.401459
  C       1.595108     -0.067935      1.518435
  C       0.396443     -0.985401      1.784807
  C      -0.614071     -1.127799      0.623644
  C      -1.213605      0.246899      0.266593
  C       0.111770     -1.656351     -0.631508
  C      -1.720156     -2.192503      0.915168
  C      -2.542163     -2.245981      2.229596
  C      -1.645414     -2.658047      3.431899
  C      -3.210166     -0.880258      2.491280
  C      -7.575138     -2.529560      0.903885
  C      -7.394276     -3.741489      1.821511
  C      -8.630774     -4.156006      2.653093
  C      -9.258818     -2.933655      3.353195
  C      -9.702837     -4.745726      1.713639
  C      -8.283632     -5.303774      3.650318
  C      -7.083501     -5.258654      4.652951
  C      -7.281640     -6.445031      5.635928
  C      -7.188783     -3.996753      5.517286
  C      -0.536566     -2.713860     10.010021
  C      -1.198222     -3.319158      8.766534
  C      -0.531766     -4.596804      8.195362
  C      -0.684876     -5.764204      9.185037
  C       0.974817     -4.339520      7.988456
  C      -1.087827     -4.931168      6.778939
  C      -2.507645     -5.509610      6.491168
  C      -3.626098     -4.698464      7.158416
  C      -2.650380     -6.984182      6.934136
  H       1.280390      0.957574      1.272435
  H       2.232091     -0.009834      2.414383
  H       2.222820     -0.437122      0.693504
  H       0.774545     -1.988843      2.046211
  H      -0.137695     -0.606290      2.669702
  H      -2.062528      0.133785     -0.425974
  H      -1.568379      0.791465      1.151795
  H      -0.461409      0.875612     -0.233444
  H       0.657998     -2.588401     -0.411325
  H       0.830714     -0.920761     -1.021734
  H      -0.613136     -1.869658     -1.433849
  H      -2.436387     -2.082910      0.084553
  H      -1.239753     -3.178598      0.788612
  H      -1.315082     -1.819938      4.059182
  H      -0.762876     -3.224137      3.102043
  H      -2.230024     -3.338166      4.089571
  H      -4.028374     -0.990025      3.208144
  H      -2.497179     -0.144585      2.891928
  H      -3.638436     -0.484090      1.558920
  H      -6.646205     -2.341683      0.343314
  H      -8.383328     -2.673038      0.168883
  H      -7.797875     -1.618335      1.479040
  H      -6.551403     -3.551001      2.498148
  H      -7.101895     -4.612273      1.205926
  H      -9.799964     -2.311401      2.623931
  H      -9.984553     -3.253707      4.118024
  H      -8.510582     -2.294514      3.841024
  H     -10.583086     -5.079954      2.287387
  H      -9.308080     -5.613176      1.159921
  H     -10.046487     -3.998475      0.981658
  H      -8.180064     -6.217411      3.040049
  H      -9.181123     -5.468316      4.272826
  H      -6.378451     -6.568246      6.253503
  H      -7.489163     -7.399673      5.130841
  H      -8.130708     -6.229379      6.301438
  H      -8.218691     -3.913363      5.892182
  H      -6.516125     -4.055112      6.385272
  H      -6.960283     -3.085262      4.963522
  H      -0.443205     -3.449512     10.824411
  H       0.466533     -2.316864      9.795677
  H      -1.145246     -1.879664     10.391371
  H      -1.222463     -2.556711      7.968207
  H      -2.244189     -3.549427      9.014886
  H      -0.341007     -6.709762      8.737557
  H      -1.729869     -5.895248      9.504160
  H      -0.080919     -5.587098     10.088342
  H       1.457854     -5.222466      7.540005
  H       1.482407     -4.129920      8.941589
  H       1.141508     -3.482812      7.314548
  H      -0.369554     -5.637662      6.327287
  H      -1.019813     -4.004036      6.182944
  H      -3.719543     -4.955676      8.223099
  H      -3.454214     -3.618065      7.069979
  H      -4.580801     -4.932065      6.664613
  H      -3.537320     -7.420885      6.448090
  H      -1.773077     -7.589626      6.659472
  H      -2.783335     -7.065409      8.020463
  N      -4.671119     -2.773854      4.858968
  N      -5.061028     -1.792855      5.317368
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.006237538250
  N      -3.636755     -3.304089      2.182178
  C      -3.719404     -4.179089      1.011638
  C      -2.939075     -5.471824      1.264708
  N      -3.515526     -6.083460      2.490199
  C      -4.789925     -6.772752      2.170589
  C      -5.647788     -6.772048      3.405278
  N      -5.758200     -5.403451      3.948485
  Mo     -4.004510     -4.385807      3.909452
  N      -2.725132     -5.436247      5.033695
  C      -1.780233     -6.203445      4.211800
  C      -2.566500     -7.001789      3.181665
  H      -1.179434     -6.905259      4.812068
  H      -1.052757     -5.541262      3.704012
  H      -3.159493     -7.763111      3.706179
  H      -1.916918     -7.510311      2.447737
  H      -6.627921     -7.192719      3.131531
  H      -5.224693     -7.463344      4.161751
  H      -5.302688     -6.210442      1.380788
  H      -4.588802     -7.792274      1.794839
  H      -3.369379     -3.712394      0.081183
  H      -4.778817     -4.425260      0.836695
  H      -1.884978     -5.232603      1.465145
  H      -2.984186     -6.183586      0.417865
  C       1.564038     -0.026613      1.492276
  C       0.382571     -0.958672      1.773705
  C      -0.637676     -1.119219      0.623922
  C      -1.259802      0.244742      0.268648
  C       0.083257     -1.641592     -0.635843
  C      -1.727577     -2.197883      0.927672
  C      -2.540387     -2.258324      2.246365
  C      -1.628099     -2.651227      3.440460
  C      -3.229191     -0.909037      2.514870
  C      -7.572653     -2.543328      0.842406
  C      -7.389361     -3.737973      1.779280
  C      -8.621111     -4.136921      2.622654
  C      -9.235737     -2.904516      3.314191
  C      -9.702449     -4.728905      1.696232
  C      -8.279065     -5.274308      3.631375
  C      -7.080769     -5.230484      4.633629
  C      -7.295095     -6.400176      5.629940
  C      -7.164636     -3.954828      5.470340
  C      -0.534118     -2.734141     10.026799
  C      -1.199239     -3.333578      8.784895
  C      -0.526723     -4.600492      8.196935
  C      -0.657255     -5.776120      9.178376
  C       0.973840     -4.325854      7.975756
  C      -1.094824     -4.929279      6.784234
  C      -2.511965     -5.519241      6.507650
  C      -3.626155     -4.727003      7.192714
  C      -2.639708     -6.996444      6.939491
  H       1.234664      0.993638      1.246237
  H       2.211013      0.044732      2.379282
  H       2.188205     -0.387286      0.661704
  H       0.775040     -1.955708      2.035985
  H      -0.147404     -0.587393      2.663535
  H      -2.111318      0.117550     -0.417241
  H      -1.617970      0.786385      1.153556
  H      -0.521835      0.884101     -0.237352
  H       0.642686     -2.565634     -0.418754
  H       0.789217     -0.899601     -1.035366
  H      -0.644843     -1.866548     -1.431187
  H      -2.447269     -2.099079      0.099483
  H      -1.235170     -3.177001      0.799442
  H      -1.302467     -1.803832      4.057253
  H      -0.744188     -3.210583      3.105811
  H      -2.185426     -3.326665      4.121924
  H      -4.032483     -1.029675      3.249726
  H      -2.522572     -0.161625      2.902821
  H      -3.678844     -0.519379      1.590636
  H      -6.647515     -2.365514      0.273403
  H      -8.383945     -2.695318      0.113710
  H      -7.790943     -1.621510      1.400963
  H      -6.542347     -3.539145      2.449359
  H      -7.098705     -4.619473      1.179304
  H      -9.775083     -2.282906      2.584065
  H      -9.959545     -3.212130      4.084795
  H      -8.482053     -2.267349      3.794765
  H     -10.581826     -5.050867      2.276896
  H      -9.317297     -5.604762      1.150581
  H     -10.045734     -3.988660      0.958179
  H      -8.187212     -6.197996      3.036665
  H      -9.179593     -5.421358      4.253675
  H      -6.396900     -6.527633      6.252601
  H      -7.513062     -7.357092      5.134825
  H      -8.143201     -6.168268      6.290499
  H      -8.192496     -3.856263      5.848279
  H      -6.489491     -4.001182      6.334510
  H      -6.931343     -3.050785      4.905033
  H      -0.428575     -3.473944     10.835035
  H       0.464661     -2.328873      9.810616
  H      -1.143866     -1.907604     10.421034
  H      -1.238223     -2.566381      7.992372
  H      -2.241822     -3.573097      9.035640
  H      -0.307760     -6.714743      8.722276
  H      -1.696524     -5.922720      9.506702
  H      -0.047793     -5.599984     10.077290
  H       1.461689     -5.199686      7.516437
  H       1.490186     -4.115891      8.923273
  H       1.124494     -3.463772      7.306081
  H      -0.374418     -5.623554      6.319297
  H      -1.041249     -3.996796      6.196435
  H      -3.693275     -4.989617      8.257522
  H      -3.477218     -3.644875      7.106101
  H      -4.589262     -4.972133      6.722962
  H      -3.530155     -7.437174      6.465285
  H      -1.763202     -7.594241      6.649561
  H      -2.755384     -7.086648      8.026435
  N      -4.563506     -2.850886      4.967637
  N      -4.899723     -1.880756      5.493630
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.009875082938
  N      -3.634945     -3.324314      2.215451
  C      -3.734158     -4.196841      1.044196
  C      -2.974114     -5.500852      1.294793
  N      -3.550889     -6.105301      2.523633
  C      -4.829392     -6.787518      2.217657
  C      -5.686702     -6.755063      3.452694
  N      -5.777415     -5.376411      3.965115
  Mo     -4.020114     -4.383067      3.938343
  N      -2.744033     -5.438657      5.058992
  C      -1.808659     -6.216065      4.234326
  C      -2.604588     -7.018611      3.217122
  H      -1.209689     -6.916664      4.836287
  H      -1.080246     -5.560991      3.719432
  H      -3.197963     -7.773720      3.749896
  H      -1.962613     -7.534715      2.481682
  H      -6.674081     -7.163703      3.186902
  H      -5.277469     -7.437417      4.224582
  H      -5.336161     -6.232195      1.419160
  H      -4.639006     -7.814526      1.856678
  H      -3.383287     -3.731239      0.113981
  H      -4.797786     -4.426115      0.873320
  H      -1.916156     -5.275912      1.491599
  H      -3.031195     -6.214325      0.450378
  C       1.515732      0.024213      1.474621
  C       0.353365     -0.926572      1.766673
  C      -0.684564     -1.091144      0.633918
  C      -1.333478      0.265808      0.303407
  C       0.021138     -1.591317     -0.642922
  C      -1.755053     -2.187252      0.945011
  C      -2.548607     -2.266609      2.273091
  C      -1.613010     -2.648063      3.450301
  C      -3.257351     -0.933895      2.563347
  C      -7.490269     -2.641689      0.716013
  C      -7.338780     -3.784811      1.718889
  C      -8.592793     -4.134019      2.550055
  C      -9.209074     -2.868360      3.176106
  C      -9.661572     -4.752843      1.626832
  C      -8.283513     -5.231283      3.610633
  C      -7.102515     -5.162691      4.632248
  C      -7.347753     -6.292167      5.666044
  C      -7.170984     -3.855953      5.412249
  C      -0.482158     -2.793426     10.060650
  C      -1.164017     -3.373548      8.820172
  C      -0.490635     -4.620959      8.192521
  C      -0.582830     -5.816162      9.153174
  C       0.999903     -4.321978      7.940499
  C      -1.088313     -4.930607      6.787861
  C      -2.504173     -5.533731      6.533659
  C      -3.608991     -4.772792      7.261498
  C      -2.607323     -7.018504      6.944923
  H       1.168908      1.042114      1.245030
  H       2.177573      0.096109      2.350050
  H       2.130126     -0.317739      0.629490
  H       0.762779     -1.920338      2.013665
  H      -0.165904     -0.573657      2.669753
  H      -2.191910      0.132322     -0.371917
  H      -1.689221      0.790757      1.198934
  H      -0.614048      0.923755     -0.204469
  H       0.595013     -2.510250     -0.445130
  H       0.710880     -0.837228     -1.046610
  H      -0.716872     -1.817122     -1.428229
  H      -2.484571     -2.090628      0.125673
  H      -1.252219     -3.158966      0.803263
  H      -1.281314     -1.791003      4.050230
  H      -0.732517     -3.204008      3.102430
  H      -2.144417     -3.314821      4.157785
  H      -4.033176     -1.072847      3.325277
  H      -2.554912     -0.172922      2.931605
  H      -3.743036     -0.550196      1.655555
  H      -6.550907     -2.499329      0.161232
  H      -8.283740     -2.827212     -0.023562
  H      -7.716173     -1.689918      1.217683
  H      -6.507752     -3.555768      2.400129
  H      -7.035807     -4.698105      1.175782
  H      -9.722774     -2.269855      2.409721
  H      -9.954756     -3.137442      3.939500
  H      -8.460952     -2.221383      3.650529
  H     -10.556263     -5.040683      2.201066
  H      -9.275738     -5.654867      1.127107
  H      -9.981307     -4.041598      0.851466
  H      -8.191287     -6.180729      3.058213
  H      -9.199195     -5.343201      4.217382
  H      -6.462848     -6.408318      6.308827
  H      -7.568417     -7.261963      5.198916
  H      -8.203955     -6.029925      6.303799
  H      -8.198987     -3.726214      5.780019
  H      -6.501933     -3.874577      6.280592
  H      -6.918738     -2.980234      4.811063
  H      -0.355535     -3.547418     10.852017
  H       0.509288     -2.376008      9.835781
  H      -1.090421     -1.980213     10.482814
  H      -1.227041     -2.591323      8.044427
  H      -2.199815     -3.627173      9.082999
  H      -0.230131     -6.740701      8.672394
  H      -1.611985     -5.984873      9.500530
  H       0.042609     -5.648716     10.042196
  H       1.488747     -5.180429      7.455000
  H       1.536090     -4.119934      8.878139
  H       1.122381     -3.447198      7.282365
  H      -0.369958     -5.605133      6.292922
  H      -1.060237     -3.986317      6.218177
  H      -3.629524     -5.049038      8.324298
  H      -3.489414     -3.688126      7.184547
  H      -4.584577     -5.035697      6.828266
  H      -3.508140     -7.459808      6.492488
  H      -1.736185     -7.606393      6.622794
  H      -2.689320     -7.125011      8.033007
  N      -4.477279     -2.888834      5.066286
  N      -4.754089     -1.932262      5.648686
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.011955964178
  N      -3.587083     -3.373617      2.212177
  C      -3.681162     -4.246856      1.042121
  C      -2.941812     -5.556779      1.307618
  N      -3.533412     -6.150530      2.534159
  C      -4.807614     -6.836651      2.231458
  C      -5.675607     -6.771998      3.459968
  N      -5.765854     -5.381530      3.935599
  Mo     -4.009432     -4.401358      3.931229
  N      -2.743985     -5.451129      5.071240
  C      -1.802503     -6.233109      4.255479
  C      -2.590506     -7.048942      3.244494
  H      -1.204036     -6.926636      4.864313
  H      -1.074044     -5.580055      3.738406
  H      -3.182765     -7.800865      3.783087
  H      -1.942215     -7.570794      2.518319
  H      -6.662271     -7.183895      3.198314
  H      -5.274443     -7.434980      4.252439
  H      -5.306212     -6.298553      1.415702
  H      -4.617489     -7.872185      1.895477
  H      -3.313541     -3.785722      0.116126
  H      -4.744873     -4.465112      0.858190
  H      -1.883505     -5.340718      1.513614
  H      -2.996894     -6.274178      0.466540
  C       1.491963      0.079362      1.427426
  C       0.352368     -0.892947      1.735577
  C      -0.695767     -1.081743      0.616632
  C      -1.377564      0.259862      0.290591
  C       0.004960     -1.569761     -0.667414
  C      -1.740792     -2.199481      0.940144
  C      -2.524574     -2.295114      2.272363
  C      -1.575278     -2.657851      3.444350
  C      -3.265117     -0.981152      2.569959
  C      -7.555532     -2.598111      0.679260
  C      -7.371159     -3.729282      1.689271
  C      -8.606431     -4.091087      2.540644
  C      -9.213162     -2.833880      3.192381
  C      -9.692267     -4.701325      1.631675
  C      -8.280502     -5.197943      3.586492
  C      -7.089088     -5.142395      4.600212
  C      -7.349018     -6.262433      5.639358
  C      -7.123863     -3.829485      5.367749
  C      -0.515604     -2.822694     10.108505
  C      -1.186724     -3.391756      8.857604
  C      -0.497484     -4.621271      8.212347
  C      -0.565301     -5.828720      9.158877
  C       0.986311     -4.294778      7.955875
  C      -1.096797     -4.924119      6.806698
  C      -2.503452     -5.547392      6.548493
  C      -3.619991     -4.811272      7.282814
  C      -2.589669     -7.035255      6.956794
  H       1.122594      1.089724      1.200638
  H       2.162853      0.165570      2.294371
  H       2.102305     -0.251489      0.575187
  H       0.783013     -1.877796      1.981543
  H      -0.162222     -0.548653      2.644255
  H      -2.236065      0.106404     -0.380028
  H      -1.741019      0.775377      1.188125
  H      -0.676822      0.935020     -0.220509
  H       0.597085     -2.477818     -0.474878
  H       0.676430     -0.803568     -1.078343
  H      -0.736899     -1.809423     -1.444646
  H      -2.476166     -2.119194      0.124122
  H      -1.220127     -3.161947      0.797654
  H      -1.243909     -1.785999      4.022781
  H      -0.693229     -3.209618      3.094090
  H      -2.087796     -3.315186      4.173603
  H      -4.013053     -1.136854      3.355719
  H      -2.576121     -0.196239      2.912146
  H      -3.786954     -0.619687      1.673204
  H      -6.627652     -2.446474      0.108119
  H      -8.357496     -2.802802     -0.045439
  H      -7.788495     -1.645376      1.175599
  H      -6.534964     -3.480165      2.356563
  H      -7.059723     -4.642738      1.152600
  H      -9.735623     -2.223016      2.442181
  H      -9.949046     -3.114965      3.960505
  H      -8.458152     -2.195992      3.668167
  H     -10.575268     -4.995719      2.219983
  H      -9.315850     -5.597964      1.115640
  H     -10.027529     -3.982817      0.870096
  H      -8.200598     -6.144983      3.029624
  H      -9.190349     -5.310911      4.201502
  H      -6.466831     -6.385653      6.284136
  H      -7.578017     -7.230704      5.173233
  H      -8.203488     -5.990744      6.275189
  H      -8.144893     -3.670790      5.743211
  H      -6.448172     -3.854542      6.230147
  H      -6.852236     -2.968638      4.751962
  H      -0.385065     -3.586468     10.889490
  H       0.472896     -2.393490      9.893901
  H      -1.132954     -2.021225     10.539284
  H      -1.257943     -2.598503      8.093949
  H      -2.220716     -3.659871      9.112119
  H      -0.195930     -6.740582      8.666972
  H      -1.590306     -6.020980      9.505182
  H       0.057713     -5.659925     10.049095
  H       1.487736     -5.140221      7.460948
  H       1.523444     -4.090909      8.892379
  H       1.089779     -3.412800      7.304483
  H      -0.368696     -5.579850      6.301555
  H      -1.085929     -3.972641      6.248921
  H      -3.618475     -5.084778      8.346121
  H      -3.529522     -3.724912      7.203349
  H      -4.594700     -5.102015      6.863881
  H      -3.492078     -7.482253      6.513815
  H      -1.718377     -7.618809      6.629717
  H      -2.660714     -7.141949      8.045285
  N      -4.420214     -2.923256      5.093665
  N      -4.661855     -1.983147      5.712769
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.016682244267
  N      -3.588160     -3.394803      2.269227
  C      -3.711122     -4.246773      1.084040
  C      -2.991573     -5.571741      1.325460
  N      -3.575782     -6.168453      2.554752
  C      -4.863728     -6.841344      2.267424
  C      -5.727823     -6.763065      3.504702
  N      -5.796739     -5.367376      3.980065
  Mo     -4.024328     -4.422404      3.981598
  N      -2.753792     -5.501030      5.095694
  C      -1.825601     -6.280275      4.257921
  C      -2.630823     -7.079935      3.248015
  H      -1.221665     -6.982590      4.849358
  H      -1.101645     -5.624407      3.738316
  H      -3.221057     -7.833564      3.786842
  H      -1.993697     -7.600166      2.510455
  H      -6.721661     -7.160044      3.245993
  H      -5.333318     -7.431893      4.295553
  H      -5.362756     -6.298489      1.454574
  H      -4.691102     -7.880383      1.931775
  H      -3.343327     -3.777826      0.161588
  H      -4.781473     -4.444155      0.906055
  H      -1.926363     -5.375082      1.519488
  H      -3.069710     -6.278884      0.476948
  C       1.432372      0.138907      1.399240
  C       0.316101     -0.857938      1.726829
  C      -0.763773     -1.045124      0.634328
  C      -1.480583      0.290874      0.348460
  C      -0.092531     -1.500486     -0.680848
  C      -1.783955     -2.183813      0.972587
  C      -2.530899     -2.311246      2.326059
  C      -1.547822     -2.694759      3.468121
  C      -3.273367     -1.006527      2.667031
  C      -7.390658     -2.736145      0.560729
  C      -7.272468     -3.799639      1.656431
  C      -8.551295     -4.083700      2.471228
  C      -9.147009     -2.779911      3.038012
  C      -9.619053     -4.713868      1.551166
  C      -8.292045     -5.143591      3.580636
  C      -7.123388     -5.072156      4.620595
  C      -7.435753     -6.137009      5.703929
  C      -7.127257     -3.720509      5.327489
  C      -0.503537     -2.837921     10.095777
  C      -1.175817     -3.423085      8.852895
  C      -0.467247     -4.638932      8.199835
  C      -0.487479     -5.846219      9.152565
  C       1.005531     -4.275422      7.913897
  C      -1.085841     -4.957084      6.805199
  C      -2.485905     -5.606597      6.568683
  C      -3.601998     -4.894040      7.331129
  C      -2.543287     -7.098887      6.972001
  H       1.037590      1.147175      1.199256
  H       2.128907      0.220896      2.249445
  H       2.024999     -0.167044      0.521978
  H       0.770227     -1.840127      1.946446
  H      -0.179428     -0.536317      2.657437
  H      -2.354390      0.133716     -0.304001
  H      -1.832347      0.783097      1.264858
  H      -0.804306      0.989402     -0.169537
  H       0.519349     -2.404228     -0.520237
  H       0.557318     -0.717441     -1.099083
  H      -0.855310     -1.736522     -1.441343
  H      -2.544205     -2.100007      0.177567
  H      -1.254087     -3.138268      0.801591
  H      -1.185933     -1.828380      4.038197
  H      -0.681124     -3.252574      3.084408
  H      -2.047326     -3.349823      4.214943
  H      -3.988563     -1.176272      3.488183
  H      -2.573112     -0.217752      2.984686
  H      -3.840711     -0.642409      1.791431
  H      -6.434309     -2.638748      0.026468
  H      -8.162354     -2.979651     -0.189933
  H      -7.632031     -1.743867      0.982709
  H      -6.463593     -3.515403      2.349714
  H      -6.948410     -4.756910      1.196203
  H      -9.619297     -2.190796      2.238382
  H      -9.923747     -3.003918      3.785674
  H      -8.392232     -2.143523      3.518587
  H     -10.530447     -4.956463      2.119872
  H      -9.247100     -5.645348      1.094051
  H      -9.908256     -4.027653      0.742277
  H      -8.220421     -6.119575      3.071545
  H      -9.223058     -5.203092      4.173248
  H      -6.570805     -6.253298      6.376163
  H      -7.677064     -7.120157      5.275599
  H      -8.299373     -5.816201      6.307032
  H      -8.147963     -3.506181      5.671642
  H      -6.472864     -3.730204      6.206926
  H      -6.805508     -2.902037      4.680776
  H      -0.350299     -3.598178     10.877135
  H       0.474870     -2.389755      9.870205
  H      -1.133150     -2.047467     10.530786
  H      -1.273015     -2.630583      8.089469
  H      -2.202141     -3.712207      9.118909
  H      -0.101407     -6.750969      8.658111
  H      -1.503510     -6.064553      9.516578
  H       0.146024     -5.657501     10.031999
  H       1.520606     -5.111321      7.414893
  H       1.555469     -4.052536      8.839790
  H       1.074205     -3.393282      7.254801
  H      -0.351334     -5.596222      6.285245
  H      -1.105335     -4.003295      6.248544
  H      -3.568309     -5.172375      8.395109
  H      -3.533489     -3.803904      7.252895
  H      -4.583942     -5.202521      6.934702
  H      -3.453377     -7.553370      6.549538
  H      -1.672901     -7.672776      6.622749
  H      -2.586872     -7.210682      8.062917
  N      -4.338951     -2.908963      5.176151
  N      -4.508836     -1.975298      5.856146
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.017929422841
  N      -3.563964     -3.444414      2.274073
  C      -3.677806     -4.291699      1.084216
  C      -2.969098     -5.614932      1.341919
  N      -3.568191     -6.201291      2.568677
  C      -4.855648     -6.880368      2.277741
  C      -5.747523     -6.781987      3.504562
  N      -5.824326     -5.376133      3.962101
  Mo     -4.054371     -4.438304      3.992934
  N      -2.779545     -5.507480      5.126766
  C      -1.838192     -6.288879      4.294950
  C      -2.625530     -7.101438      3.282129
  H      -1.229807     -6.982352      4.894140
  H      -1.116714     -5.630138      3.775286
  H      -3.214698     -7.855714      3.821856
  H      -1.975131     -7.622759      2.557199
  H      -6.737374     -7.181447      3.235414
  H      -5.364245     -7.438843      4.311517
  H      -5.343126     -6.350672      1.446987
  H      -4.681205     -7.925593      1.962811
  H      -3.290604     -3.825971      0.169099
  H      -4.746992     -4.484611      0.889476
  H      -1.905761     -5.420755      1.545879
  H      -3.040363     -6.325287      0.496310
  C       1.366316      0.201661      1.430333
  C       0.270892     -0.820126      1.745356
  C      -0.790888     -1.033798      0.645844
  C      -1.536375      0.284052      0.352042
  C      -0.102124     -1.475917     -0.660354
  C      -1.784084     -2.195438      0.980840
  C      -2.528204     -2.335821      2.331207
  C      -1.531855     -2.691381      3.471995
  C      -3.291883     -1.041395      2.661944
  C      -7.378977     -2.759658      0.506062
  C      -7.273609     -3.803073      1.621513
  C      -8.556965     -4.059466      2.442751
  C      -9.127439     -2.741348      3.005114
  C      -9.639689     -4.677177      1.533898
  C      -8.312735     -5.115589      3.557264
  C      -7.146381     -5.047161      4.595407
  C      -7.485700     -6.088287      5.694806
  C      -7.104702     -3.678371      5.280791
  C      -0.438349     -2.870144     10.115421
  C      -1.137456     -3.438688      8.879090
  C      -0.445372     -4.647084      8.197151
  C      -0.435695     -5.861985      9.139378
  C       1.017503     -4.277138      7.873986
  C      -1.098626     -4.955092      6.815749
  C      -2.496897     -5.613678      6.598442
  C      -3.610749     -4.920838      7.385303
  C      -2.535709     -7.107865      6.997740
  H       0.951674      1.200159      1.225124
  H       2.048113      0.299269      2.286351
  H       1.973813     -0.091350      0.563199
  H       0.741118     -1.792356      1.972581
  H      -0.240293     -0.507873      2.667003
  H      -2.395532      0.104038     -0.310899
  H      -1.912657      0.766102      1.262446
  H      -0.872488      1.000871     -0.154825
  H       0.524097     -2.366725     -0.493614
  H       0.533779     -0.679211     -1.072041
  H      -0.852704     -1.727487     -1.424886
  H      -2.542252     -2.130049      0.183651
  H      -1.234692     -3.139556      0.816748
  H      -1.167512     -1.804440      4.010593
  H      -0.664813     -3.247227      3.089100
  H      -2.014373     -3.335322      4.241781
  H      -3.989690     -1.215355      3.489171
  H      -2.604945     -0.232197      2.958073
  H      -3.873507     -0.703239      1.789855
  H      -6.422569     -2.683273     -0.034581
  H      -8.154211     -3.010219     -0.233593
  H      -7.607093     -1.759231      0.907705
  H      -6.462646     -3.512402      2.306926
  H      -6.959119     -4.770042      1.184400
  H      -9.584069     -2.143666      2.202729
  H      -9.912006     -2.949372      3.750828
  H      -8.361276     -2.120006      3.485900
  H     -10.551896     -4.901880      2.110969
  H      -9.286143     -5.617789      1.081034
  H      -9.921071     -3.990847      0.722700
  H      -8.252190     -6.098155      3.056780
  H      -9.244374     -5.160927      4.151079
  H      -6.627732     -6.207983      6.373453
  H      -7.739856     -7.074792      5.279799
  H      -8.347763     -5.744579      6.288074
  H      -8.116273     -3.418003      5.625287
  H      -6.450876     -3.699080      6.158918
  H      -6.745799     -2.882905      4.613649
  H      -0.273762     -3.639548     10.885316
  H       0.537105     -2.424662      9.875345
  H      -1.055786     -2.081352     10.570110
  H      -1.248969     -2.636925      8.127517
  H      -2.158405     -3.727770      9.161978
  H      -0.057352     -6.759461      8.626740
  H      -1.440778     -6.088035      9.525441
  H       0.217728     -5.678195     10.005093
  H       1.522329     -5.108092      7.357398
  H       1.590639     -4.056842      8.786452
  H       1.064607     -3.392091      7.217623
  H      -0.371942     -5.583013      6.271184
  H      -1.137145     -3.996012      6.269708
  H      -3.548990     -5.202892      8.446542
  H      -3.559283     -3.830618      7.313139
  H      -4.594374     -5.244764      7.008417
  H      -3.453230     -7.564434      6.594530
  H      -1.671117     -7.679175      6.631830
  H      -2.555702     -7.219761      8.088876
  N      -4.309436     -2.894482      5.127206
  N      -4.433526     -1.956067      5.772649
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.019070440937
  N      -3.543520     -3.442131      2.281001
  C      -3.673587     -4.275590      1.084404
  C      -2.971756     -5.607666      1.322478
  N      -3.560784     -6.202668      2.546297
  C      -4.847272     -6.878271      2.260097
  C      -5.730075     -6.785226      3.488762
  N      -5.805811     -5.386495      3.949791
  Mo     -4.037863     -4.448363      3.985502
  N      -2.756388     -5.522466      5.103867
  C      -1.821592     -6.296718      4.262344
  C      -2.615582     -7.104029      3.250640
  H      -1.207580     -6.991828      4.851512
  H      -1.107006     -5.632424      3.741158
  H      -3.201968     -7.861049      3.789191
  H      -1.968370     -7.621621      2.520773
  H      -6.722273     -7.183065      3.223679
  H      -5.340342     -7.442685      4.290181
  H      -5.337986     -6.347204      1.433838
  H      -4.676558     -7.922686      1.943455
  H      -3.287913     -3.803418      0.172497
  H      -4.744223     -4.458720      0.894003
  H      -1.905502     -5.422910      1.517989
  H      -3.056853     -6.308886      0.470702
  C       1.411582      0.165090      1.392963
  C       0.301304     -0.832446      1.725583
  C      -0.764904     -1.050677      0.631563
  C      -1.490830      0.269350      0.318717
  C      -0.084534     -1.520354     -0.668601
  C      -1.769302     -2.197927      0.979260
  C      -2.510241     -2.331530      2.333032
  C      -1.507910     -2.685304      3.465788
  C      -3.269790     -1.036015      2.660778
  C      -7.453186     -2.672214      0.571063
  C      -7.308951     -3.742569      1.650136
  C      -8.572556     -4.047906      2.483238
  C      -9.149840     -2.759771      3.098522
  C      -9.659927     -4.644538      1.570803
  C      -8.296539     -5.138315      3.556760
  C      -7.126052     -5.084787      4.588428
  C      -7.438557     -6.160247      5.657759
  C      -7.091884     -3.742529      5.309718
  C      -0.543890     -2.824015     10.105592
  C      -1.192102     -3.404873      8.846812
  C      -0.477787     -4.618650      8.203946
  C      -0.496727     -5.818327      9.157655
  C       0.989923     -4.248959      7.923244
  C      -1.090647     -4.949701      6.812107
  C      -2.476765     -5.622320      6.574637
  C      -3.607308     -4.928780      7.333840
  C      -2.513932     -7.111196      6.988367
  H       1.013074      1.164534      1.173971
  H       2.096246      0.267486      2.246121
  H       2.009925     -0.151949      0.529296
  H       0.754862     -1.806616      1.967126
  H      -0.200494     -0.495599      2.642428
  H      -2.347818      0.089800     -0.345989
  H      -1.863761      0.768165      1.220423
  H      -0.817097      0.969163     -0.192780
  H       0.525360     -2.417526     -0.491969
  H       0.563912     -0.739586     -1.087152
  H      -0.837953     -1.769649     -1.430599
  H      -2.528339     -2.131389      0.184673
  H      -1.229306     -3.146219      0.817092
  H      -1.138202     -1.795858      3.993867
  H      -0.644284     -3.240549      3.075812
  H      -1.975766     -3.326797      4.238021
  H      -3.959840     -1.200527      3.490420
  H      -2.582242     -0.225813      2.945013
  H      -3.854251     -0.707078      1.791768
  H      -6.508644     -2.561441      0.016383
  H      -8.235954     -2.916501     -0.157623
  H      -7.690794     -1.693432      1.002064
  H      -6.493183     -3.456233      2.325756
  H      -6.986061     -4.685401      1.184274
  H      -9.615248     -2.136130      2.321791
  H      -9.926756     -3.003560      3.838932
  H      -8.387139     -2.150525      3.596556
  H     -10.557722     -4.904696      2.153249
  H      -9.301185     -5.560165      1.078492
  H      -9.963804     -3.932329      0.791512
  H      -8.223410     -6.099896      3.024310
  H      -9.219905     -5.222272      4.155782
  H      -6.579112     -6.274637      6.332460
  H      -7.666180     -7.139793      5.214168
  H      -8.307336     -5.856785      6.258313
  H      -8.104086     -3.493569      5.658753
  H      -6.440161     -3.790418      6.186751
  H      -6.730186     -2.930915      4.663698
  H      -0.415833     -3.583789     10.888321
  H       0.442840     -2.385065      9.902960
  H      -1.174765     -2.028959     10.523795
  H      -1.271816     -2.611773      8.086714
  H      -2.224504     -3.690479      9.089819
  H      -0.100084     -6.720139      8.668584
  H      -1.511290     -6.042496      9.509831
  H       0.125719     -5.620455     10.041952
  H       1.511017     -5.086410      7.437642
  H       1.531875     -4.010116      8.847781
  H       1.055328     -3.377005      7.256553
  H      -0.349853     -5.578594      6.294113
  H      -1.122240     -3.999525      6.255170
  H      -3.557539     -5.191537      8.397298
  H      -3.566646     -3.839083      7.246939
  H      -4.577456     -5.271790      6.947687
  H      -3.424951     -7.574836      6.582904
  H      -1.646555     -7.683891      6.637937
  H      -2.542980     -7.209659      8.078361
  N      -4.284778     -2.929812      5.168131
  N      -4.393671     -2.027418      5.878151
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.019699693958
  N      -3.529494     -3.432833      2.282354
  C      -3.685397     -4.268569      1.093513
  C      -2.988600     -5.605179      1.325360
  N      -3.559772     -6.189696      2.559038
  C      -4.849589     -6.862246      2.293600
  C      -5.714339     -6.761330      3.528789
  N      -5.787401     -5.363326      3.980570
  Mo     -4.016546     -4.431931      3.988122
  N      -2.729687     -5.501089      5.100656
  C      -1.802950     -6.270486      4.254594
  C      -2.608566     -7.086011      3.258720
  H      -1.180705     -6.962273      4.840166
  H      -1.097611     -5.605029      3.722519
  H      -3.190319     -7.837827      3.809386
  H      -1.968705     -7.610370      2.526781
  H      -6.709050     -7.161579      3.276166
  H      -5.313271     -7.413422      4.328019
  H      -5.348338     -6.336771      1.469815
  H      -4.686162     -7.910122      1.984877
  H      -3.308529     -3.805777      0.174513
  H      -4.759146     -4.445351      0.919325
  H      -1.917382     -5.428440      1.499287
  H      -3.096295     -6.309326      0.477952
  C       1.447807      0.145600      1.268214
  C       0.337827     -0.842811      1.637828
  C      -0.774418     -1.040652      0.578736
  C      -1.500688      0.288654      0.302067
  C      -0.141687     -1.503458     -0.754258
  C      -1.780488     -2.181522      0.948340
  C      -2.502181     -2.317857      2.316711
  C      -1.485479     -2.670629      3.436003
  C      -3.259855     -1.023521      2.653428
  C      -7.428818     -2.694137      0.570358
  C      -7.278722     -3.736819      1.678280
  C      -8.550138     -4.047241      2.493172
  C      -9.144620     -2.759271      3.089583
  C      -9.619902     -4.658108      1.567181
  C      -8.276320     -5.128251      3.577611
  C      -7.109345     -5.065856      4.613708
  C      -7.408680     -6.137095      5.686560
  C      -7.088640     -3.726664      5.332094
  C      -0.640494     -2.919134     10.227026
  C      -1.254238     -3.457299      8.931043
  C      -0.505800     -4.633863      8.249793
  C      -0.509522     -5.871575      9.159684
  C       0.957968     -4.224814      7.995503
  C      -1.096620     -4.926065      6.839714
  C      -2.467016     -5.614742      6.568592
  C      -3.626148     -4.953095      7.317592
  C      -2.481958     -7.111941      6.953831
  H       1.048147      1.151081      1.075062
  H       2.170232      0.231836      2.097991
  H       2.009922     -0.169518      0.373447
  H       0.793052     -1.823139      1.853635
  H      -0.126856     -0.507195      2.580167
  H      -2.380864      0.124381     -0.340167
  H      -1.842472      0.780063      1.222481
  H      -0.835419      0.988084     -0.224277
  H       0.466297     -2.410369     -0.608833
  H       0.503018     -0.725565     -1.186905
  H      -0.925783     -1.734610     -1.495069
  H      -2.555592     -2.108072      0.168934
  H      -1.248546     -3.131919      0.770919
  H      -1.099789     -1.781356      3.951000
  H      -0.631774     -3.234443      3.034506
  H      -1.945819     -3.304517      4.214046
  H      -3.926703     -1.181532      3.510118
  H      -2.564854     -0.207654      2.906625
  H      -3.874516     -0.708714      1.794242
  H      -6.475409     -2.574979      0.035881
  H      -8.192723     -2.975193     -0.171991
  H      -7.699552     -1.707895      0.974647
  H      -6.480170     -3.416544      2.364984
  H      -6.927499     -4.687091      1.238363
  H      -9.593181     -2.141038      2.298713
  H      -9.938080     -3.000619      3.811029
  H      -8.394194     -2.147201      3.603858
  H     -10.521517     -4.924507      2.138007
  H      -9.245098     -5.571803      1.082853
  H      -9.922388     -3.952050      0.781120
  H      -8.193654     -6.090830      3.050743
  H      -9.201997     -5.213195      4.170752
  H      -6.551761     -6.230245      6.369490
  H      -7.613095     -7.122785      5.247301
  H      -8.287845     -5.845819      6.276578
  H      -8.102897     -3.484307      5.674702
  H      -6.436117     -3.771882      6.212426
  H      -6.731132     -2.919334      4.689198
  H      -0.517857     -3.710375     10.981256
  H       0.344405     -2.457271     10.060983
  H      -1.292260     -2.148098     10.665140
  H      -1.333191     -2.631808      8.202948
  H      -2.286236     -3.772060      9.144704
  H      -0.085501     -6.746784      8.641483
  H      -1.525151     -6.131468      9.493515
  H       0.097272     -5.693106     10.058476
  H       1.503413     -5.036850      7.487382
  H       1.484076     -4.006318      8.933150
  H       1.012356     -3.328157      7.358113
  H      -0.339312     -5.527244      6.306758
  H      -1.139100     -3.957307      6.312726
  H      -3.594170     -5.230045      8.376260
  H      -3.602785     -3.861671      7.248402
  H      -4.580037     -5.305656      6.906453
  H      -3.381629     -7.580873      6.532332
  H      -1.601642     -7.663905      6.597522
  H      -2.518244     -7.232504      8.041658
  N      -4.289379     -2.902258      5.148239
  N      -4.405555     -1.987788      5.833081
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.020257981416
  N      -3.520320     -3.461896      2.297508
  C      -3.686233     -4.287504      1.105070
  C      -3.003914     -5.632270      1.330702
  N      -3.579055     -6.214768      2.562216
  C      -4.872790     -6.877137      2.293711
  C      -5.737657     -6.775456      3.526534
  N      -5.808281     -5.379615      3.983132
  Mo     -4.030857     -4.461868      3.991618
  N      -2.749048     -5.533290      5.104196
  C      -1.825246     -6.298147      4.255594
  C      -2.633767     -7.115367      3.264190
  H      -1.196496     -6.987192      4.839144
  H      -1.125475     -5.630195      3.718720
  H      -3.219541     -7.862505      3.817670
  H      -1.995283     -7.645342      2.534545
  H      -6.732364     -7.172459      3.269970
  H      -5.338483     -7.432767      4.323430
  H      -5.366692     -6.346923      1.469123
  H      -4.716252     -7.926291      1.984775
  H      -3.301107     -3.824975      0.188892
  H      -4.761552     -4.453365      0.927179
  H      -1.929574     -5.468706      1.500636
  H      -3.123185     -6.331052      0.480410
  C       1.396169      0.189755      1.362623
  C       0.293377     -0.813027      1.705386
  C      -0.783574     -1.033298      0.622192
  C      -1.522102      0.284351      0.322131
  C      -0.111358     -1.492584     -0.686811
  C      -1.777266     -2.188388      0.974447
  C      -2.503180     -2.340400      2.337572
  C      -1.484247     -2.697303      3.449754
  C      -3.267507     -1.052074      2.683377
  C      -7.372884     -2.707351      0.561923
  C      -7.254114     -3.742301      1.680422
  C      -8.541069     -4.035305      2.477627
  C      -9.123353     -2.740250      3.071886
  C      -9.608229     -4.630999      1.537177
  C      -8.293895     -5.121520      3.562883
  C      -7.134205     -5.072328      4.609437
  C      -7.454180     -6.140455      5.681487
  C      -7.110302     -3.732260      5.330507
  C      -0.557580     -2.853667     10.127328
  C      -1.200769     -3.414622      8.857487
  C      -0.483158     -4.620929      8.205656
  C      -0.483025     -5.822905      9.160472
  C       0.980621     -4.238864      7.915435
  C      -1.101561     -4.947420      6.812501
  C      -2.479089     -5.632750      6.569512
  C      -3.629312     -4.959690      7.322220
  C      -2.495038     -7.124658      6.971853
  H       0.988898      1.188518      1.149251
  H       2.087922      0.292759      2.209481
  H       1.987821     -0.124566      0.492471
  H       0.754642     -1.786390      1.941294
  H      -0.201255     -0.476744      2.627238
  H      -2.376006      0.104300     -0.346593
  H      -1.901775      0.770948      1.228515
  H      -0.853092      0.996030     -0.181589
  H       0.503450     -2.391054     -0.521523
  H       0.531864     -0.706609     -1.104450
  H      -0.870335     -1.737418     -1.444362
  H      -2.547905     -2.119466      0.191038
  H      -1.232328     -3.132177      0.796469
  H      -1.088901     -1.809709      3.958999
  H      -0.636653     -3.266283      3.041707
  H      -1.941611     -3.328927      4.225556
  H      -3.924905     -1.212720      3.544162
  H      -2.577280     -0.234095      2.930070
  H      -3.890522     -0.741146      1.830723
  H      -6.408181     -2.600557      0.046045
  H      -8.123060     -2.987742     -0.194592
  H      -7.644948     -1.715412      0.954800
  H      -6.465551     -3.424381      2.379181
  H      -6.903010     -4.698744      1.251202
  H      -9.541728     -2.107584      2.275512
  H      -9.938803     -2.970678      3.773588
  H      -8.371786     -2.147614      3.608557
  H     -10.517631     -4.892529      2.098889
  H      -9.236913     -5.545914      1.049766
  H      -9.897703     -3.917923      0.752702
  H      -8.214563     -6.083812      3.032829
  H      -9.227594     -5.198162      4.146871
  H      -6.607041     -6.234786      6.377945
  H      -7.655669     -7.127042      5.242785
  H      -8.342432     -5.844491      6.258014
  H      -8.125108     -3.483525      5.667837
  H      -6.460214     -3.782762      6.214327
  H      -6.744787     -2.927817      4.691537
  H      -0.445071     -3.622948     10.905253
  H       0.434350     -2.423326      9.936579
  H      -1.185231     -2.054992     10.546305
  H      -1.273876     -2.610970      8.105196
  H      -2.233012     -3.701436      9.092861
  H      -0.081685     -6.718768      8.667242
  H      -1.493414     -6.056987      9.521911
  H       0.144916     -5.621209     10.040982
  H       1.508362     -5.074205      7.433315
  H       1.524560     -3.988718      8.838221
  H       1.034492     -3.369710      7.241542
  H      -0.356889     -5.565289      6.283444
  H      -1.144628     -3.993760      6.260648
  H      -3.589883     -5.222931      8.388102
  H      -3.600867     -3.871611      7.239152
  H      -4.589527     -5.316469      6.920490
  H      -3.403764     -7.594738      6.566147
  H      -1.621309     -7.683599      6.608533
  H      -2.517104     -7.233507      8.062740
  N      -4.299697     -2.920132      5.138681
  N      -4.405215     -2.001311      5.820630
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.020704717201
  N      -3.470408     -3.498170      2.305183
  C      -3.649333     -4.309039      1.106195
  C      -2.985768     -5.662983      1.324592
  N      -3.566230     -6.242875      2.554831
  C      -4.864944     -6.895550      2.283583
  C      -5.734059     -6.787107      3.514213
  N      -5.798280     -5.390763      3.973655
  Mo     -4.015023     -4.491253      3.985525
  N      -2.738514     -5.562937      5.099316
  C      -1.814385     -6.323347      4.248039
  C      -2.624395     -7.144473      3.260640
  H      -1.178855     -7.008626      4.829954
  H      -1.119512     -5.653156      3.706934
  H      -3.212405     -7.887233      3.817707
  H      -1.987051     -7.679764      2.533578
  H      -6.729781     -7.179291      3.254644
  H      -5.340620     -7.449476      4.311501
  H      -5.351140     -6.362114      1.455083
  H      -4.716211     -7.947124      1.976696
  H      -3.252032     -3.844826      0.194607
  H      -4.726306     -4.459659      0.921824
  H      -1.908228     -5.515375      1.489732
  H      -3.118189     -6.355101      0.471194
  C       1.361884      0.254639      1.303131
  C       0.286881     -0.773840      1.668382
  C      -0.788257     -1.043441      0.593845
  C      -1.565688      0.248607      0.273732
  C      -0.109586     -1.504348     -0.709509
  C      -1.752047     -2.219340      0.970093
  C      -2.465881     -2.368479      2.339006
  C      -1.437981     -2.714522      3.444025
  C      -3.237919     -1.084183      2.677477
  C      -7.365021     -2.659924      0.580463
  C      -7.251797     -3.701128      1.692996
  C      -8.532756     -3.987067      2.507052
  C      -9.090035     -2.691012      3.125901
  C      -9.621547     -4.559026      1.577002
  C      -8.286958     -5.090925      3.575733
  C      -7.117867     -5.067617      4.612182
  C      -7.454644     -6.140262      5.678789
  C      -7.064365     -3.729981      5.345983
  C      -0.692353     -2.863450     10.156270
  C      -1.287493     -3.430913      8.866125
  C      -0.516484     -4.608057      8.215973
  C      -0.480262     -5.817117      9.165029
  C       0.936852     -4.169585      7.936924
  C      -1.115070     -4.946133      6.817736
  C      -2.473122     -5.666590      6.565793
  C      -3.640445     -5.032174      7.328234
  C      -2.451170     -7.162117      6.959937
  H       0.927325      1.238701      1.071033
  H       2.052522      0.392192      2.145883
  H       1.960556     -0.058480      0.439214
  H       0.774173     -1.730784      1.923019
  H      -0.214511     -0.434218      2.583772
  H      -2.412579      0.033748     -0.395178
  H      -1.963269      0.734801      1.172044
  H      -0.916256      0.976511     -0.237396
  H       0.529787     -2.383453     -0.531263
  H       0.510897     -0.706161     -1.143871
  H      -0.865676     -1.782159     -1.459083
  H      -2.530256     -2.178568      0.190385
  H      -1.188713     -3.154385      0.802714
  H      -1.031144     -1.820308      3.933374
  H      -0.598112     -3.291160      3.030984
  H      -1.885556     -3.339606      4.231719
  H      -3.875850     -1.234484      3.550843
  H      -2.552768     -0.254209      2.895926
  H      -3.878078     -0.796101      1.831988
  H      -6.403162     -2.560059      0.055148
  H      -8.121281     -2.928065     -0.168935
  H      -7.622630     -1.668772      0.978417
  H      -6.453485     -3.396564      2.381907
  H      -6.917000     -4.656110      1.256196
  H      -9.496315     -2.035864      2.341402
  H      -9.911220     -2.918410      3.824290
  H      -8.327646     -2.121890      3.671542
  H     -10.523172     -4.825471      2.152107
  H      -9.265511     -5.468449      1.066171
  H      -9.919999     -3.829765      0.810828
  H      -8.222569     -6.048395      3.031151
  H      -9.216969     -5.166470      4.167901
  H      -6.610341     -6.250006      6.374287
  H      -7.669567     -7.122733      5.236123
  H      -8.339941     -5.836634      6.257161
  H      -8.072093     -3.466711      5.699284
  H      -6.403785     -3.798248      6.220186
  H      -6.692240     -2.922802      4.707791
  H      -0.581041     -3.636918     10.931201
  H       0.294193     -2.405565      9.994796
  H      -1.351971     -2.083762     10.564612
  H      -1.369574     -2.619639      8.120970
  H      -2.317107     -3.753132      9.074930
  H      -0.040807     -6.696419      8.670497
  H      -1.486670     -6.091165      9.517658
  H       0.132714     -5.597185     10.051811
  H       1.501892     -4.985500      7.459970
  H       1.463805     -3.898178      8.863702
  H       0.963089     -3.297250      7.262101
  H      -0.350076     -5.539795      6.286686
  H      -1.182861     -3.989121      6.271296
  H      -3.590798     -5.306128      8.393119
  H      -3.640526     -3.941788      7.257093
  H      -4.593899     -5.409665      6.925238
  H      -3.351054     -7.651818      6.555698
  H      -1.565572     -7.697877      6.589566
  H      -2.465602     -7.278541      8.050549
  N      -4.248578     -2.949011      5.139869
  N      -4.321501     -2.036943      5.841723
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.021114447092
  N      -3.441103     -3.514917      2.324065
  C      -3.634016     -4.313921      1.118976
  C      -2.984049     -5.676014      1.328027
  N      -3.566079     -6.255573      2.558480
  C      -4.868743     -6.900580      2.284582
  C      -5.741529     -6.790369      3.513650
  N      -5.798199     -5.395483      3.980507
  Mo     -4.011094     -4.505761      3.991026
  N      -2.733708     -5.573311      5.103486
  C      -1.813442     -6.337378      4.249617
  C      -2.627300     -7.159890      3.266034
  H      -1.172947     -7.019886      4.829285
  H      -1.121504     -5.669110      3.702066
  H      -3.217722     -7.897730      3.826741
  H      -1.993146     -7.700643      2.540328
  H      -6.739329     -7.175561      3.249338
  H      -5.355298     -7.460686      4.308581
  H      -5.348680     -6.362673      1.455009
  H      -4.726687     -7.952773      1.975985
  H      -3.230306     -3.849574      0.210153
  H      -4.712451     -4.452877      0.931969
  H      -1.904045     -5.541570      1.485450
  H      -3.129976     -6.361098      0.471528
  C       1.353079      0.269995      1.273891
  C       0.288423     -0.764357      1.649766
  C      -0.804178     -1.030198      0.590022
  C      -1.594686      0.259811      0.293075
  C      -0.145225     -1.478094     -0.731121
  C      -1.756936     -2.211417      0.972860
  C      -2.455371     -2.368760      2.349398
  C      -1.412455     -2.698400      3.444855
  C      -3.242148     -1.093384      2.688338
  C      -7.351713     -2.654506      0.574970
  C      -7.235568     -3.680621      1.703407
  C      -8.524745     -3.981135      2.500554
  C      -9.105440     -2.689746      3.110013
  C      -9.596199     -4.564583      1.555850
  C      -8.282460     -5.084785      3.571469
  C      -7.118780     -5.067314      4.614964
  C      -7.468265     -6.144368      5.673675
  C      -7.058311     -3.734040      5.358249
  C      -0.675533     -2.851103     10.145487
  C      -1.260274     -3.409144      8.846438
  C      -0.517355     -4.614548      8.222989
  C      -0.526173     -5.806025      9.186222
  C       0.946179     -4.222511      7.956705
  C      -1.109382     -4.959091      6.824564
  C      -2.470297     -5.671038      6.571112
  C      -3.636313     -5.030311      7.326990
  C      -2.456562     -7.161747      6.978747
  H       0.909068      1.253777      1.058903
  H       2.059119      0.402451      2.106464
  H       1.938774     -0.033504      0.393916
  H       0.785098     -1.720376      1.888311
  H      -0.199663     -0.433089      2.579222
  H      -2.448036      0.047410     -0.369647
  H      -1.985979      0.733652      1.201988
  H      -0.955571      0.996441     -0.217760
  H       0.499611     -2.357628     -0.572411
  H       0.466569     -0.675722     -1.168114
  H      -0.913803     -1.749730     -1.471521
  H      -2.543186     -2.170887      0.202122
  H      -1.191498     -3.143235      0.795316
  H      -0.998464     -1.796140      3.913727
  H      -0.577723     -3.277762      3.024699
  H      -1.846786     -3.320266      4.246015
  H      -3.853967     -1.239056      3.580362
  H      -2.566012     -0.247155      2.874548
  H      -3.909189     -0.830726      1.854893
  H      -6.380368     -2.538982      0.067965
  H      -8.087053     -2.950908     -0.186895
  H      -7.640704     -1.662227      0.953856
  H      -6.452740     -3.351163      2.402221
  H      -6.875255     -4.636580      1.283612
  H      -9.494612     -2.034242      2.317347
  H      -9.944652     -2.923366      3.785115
  H      -8.360616     -2.118152      3.677490
  H     -10.499412     -4.849477      2.120680
  H      -9.220622     -5.465215      1.041811
  H      -9.899633     -3.834313      0.792037
  H      -8.213724     -6.041955      3.025147
  H      -9.216406     -5.162045      4.157255
  H      -6.631475     -6.259737      6.376365
  H      -7.681951     -7.124789      5.225652
  H      -8.357958     -5.841174      6.244855
  H      -8.064742     -3.466121      5.711883
  H      -6.399749     -3.813795      6.231594
  H      -6.677776     -2.923032      4.726365
  H      -0.617262     -3.616293     10.931683
  H       0.331664     -2.436931     10.006550
  H      -1.311174     -2.040830     10.526149
  H      -1.298681     -2.605398      8.093562
  H      -2.302832     -3.693907      9.033472
  H      -0.107034     -6.701809      8.708185
  H      -1.539798     -6.045855      9.528188
  H       0.080752     -5.591500     10.077800
  H       1.493435     -5.061198      7.504731
  H       1.466168     -3.944468      8.884378
  H       1.004394     -3.369033      7.265935
  H      -0.350057     -5.565291      6.303569
  H      -1.163134     -4.008628      6.269508
  H      -3.594921     -5.300939      8.391393
  H      -3.632295     -3.942399      7.255828
  H      -4.585435     -5.405588      6.918508
  H      -3.357741     -7.651322      6.578614
  H      -1.575173     -7.704977      6.614441
  H      -2.471419     -7.266206      8.069426
  N      -4.230852     -2.972055      5.154873
  N      -4.282659     -2.060926      5.859126
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.021514866501
  N      -3.428325     -3.520818      2.345989
  C      -3.645298     -4.309073      1.135528
  C      -3.007592     -5.680318      1.328960
  N      -3.583202     -6.260586      2.563224
  C      -4.890276     -6.899985      2.292182
  C      -5.761939     -6.791747      3.522720
  N      -5.808600     -5.399158      4.000113
  Mo     -4.016679     -4.515565      4.001095
  N      -2.729934     -5.580349      5.102828
  C      -1.818015     -6.346918      4.240794
  C      -2.642100     -7.168604      3.264105
  H      -1.170821     -7.028289      4.813363
  H      -1.131598     -5.680050      3.684924
  H      -3.230981     -7.902879      3.830466
  H      -2.016069     -7.712644      2.534269
  H      -6.762649     -7.168884      3.255372
  H      -5.381436     -7.471393      4.311822
  H      -5.368640     -6.356767      1.466174
  H      -4.754685     -7.951139      1.978159
  H      -3.243719     -3.846707      0.226072
  H      -4.726557     -4.435551      0.954759
  H      -1.924491     -5.559008      1.471855
  H      -3.172635     -6.357567      0.469682
  C       1.344095      0.274585      1.253953
  C       0.272069     -0.743598      1.642686
  C      -0.814637     -1.026116      0.582381
  C      -1.593299      0.259796      0.256180
  C      -0.151593     -1.500370     -0.726828
  C      -1.769267     -2.199760      0.976353
  C      -2.458770     -2.358496      2.359276
  C      -1.403479     -2.668753      3.447976
  C      -3.258165     -1.091167      2.700679
  C      -7.293741     -2.679142      0.575921
  C      -7.202821     -3.696845      1.712884
  C      -8.500376     -3.970293      2.499150
  C      -9.057732     -2.668685      3.100319
  C      -9.574779     -4.531335      1.546547
  C      -8.285529     -5.073772      3.575013
  C      -7.130579     -5.070665      4.627310
  C      -7.489832     -6.151643      5.676192
  C      -7.067694     -3.744699      5.378181
  C      -0.706012     -2.864838     10.169059
  C      -1.278489     -3.413042      8.860025
  C      -0.518267     -4.603858      8.222380
  C      -0.505274     -5.807124      9.174391
  C       0.939400     -4.187567      7.952137
  C      -1.109879     -4.944310      6.822872
  C      -2.459407     -5.680528      6.568194
  C      -3.640544     -5.071501      7.328759
  C      -2.412645     -7.174615      6.965803
  H       0.908598      1.254590      1.017986
  H       2.045336      0.421346      2.087753
  H       1.931260     -0.051196      0.383535
  H       0.760687     -1.695920      1.901138
  H      -0.216964     -0.389587      2.563002
  H      -2.439504      0.039847     -0.412130
  H      -1.989271      0.753144      1.151722
  H      -0.945653      0.980544     -0.259283
  H       0.484743     -2.379912     -0.551644
  H       0.467383     -0.710165     -1.170409
  H      -0.916308     -1.779261     -1.467881
  H      -2.558050     -2.160070      0.210412
  H      -1.207146     -3.132488      0.796887
  H      -0.986579     -1.759329      3.898861
  H      -0.571645     -3.250289      3.023945
  H      -1.826672     -3.285844      4.259378
  H      -3.849579     -1.233819      3.605865
  H      -2.592848     -0.233430      2.864796
  H      -3.945024     -0.847838      1.878533
  H      -6.317237     -2.579218      0.080273
  H      -8.022084     -2.972810     -0.192596
  H      -7.575212     -1.682824      0.942445
  H      -6.422372     -3.375671      2.416622
  H      -6.855179     -4.658540      1.302676
  H      -9.415149     -2.001716      2.302388
  H      -9.913742     -2.881887      3.757683
  H      -8.310048     -2.120112      3.682983
  H     -10.482341     -4.805311      2.105153
  H      -9.211011     -5.432422      1.030094
  H      -9.863985     -3.793219      0.785317
  H      -8.226160     -6.032120      3.032479
  H      -9.223949     -5.133786      4.152140
  H      -6.659032     -6.275196      6.384761
  H      -7.704354     -7.128152      5.221454
  H      -8.381359     -5.847837      6.241351
  H      -8.073011     -3.477129      5.730531
  H      -6.410544     -3.832984      6.250995
  H      -6.684645     -2.931104      4.752739
  H      -0.653047     -3.637538     10.949894
  H       0.301905     -2.446070     10.041937
  H      -1.348399     -2.058429     10.551917
  H      -1.322578     -2.599053      8.116165
  H      -2.319253     -3.711566      9.040112
  H      -0.071162     -6.692129      8.685655
  H      -1.515666     -6.067532      9.518194
  H       0.100147     -5.592179     10.066595
  H       1.500604     -5.016382      7.494464
  H       1.456953     -3.905755      8.879193
  H       0.981782     -3.329361      7.263972
  H      -0.341445     -5.532277      6.291127
  H      -1.183194     -3.988408      6.277187
  H      -3.594293     -5.350701      8.389682
  H      -3.663785     -3.980439      7.265677
  H      -4.580229     -5.465488      6.915556
  H      -3.304568     -7.679570      6.565523
  H      -1.521396     -7.696823      6.593886
  H      -2.421192     -7.287272      8.055328
  N      -4.241235     -2.988986      5.173777
  N      -4.280994     -2.073155      5.869633
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.021795593671
  N      -3.386949     -3.553591      2.360344
  C      -3.610826     -4.336438      1.145688
  C      -2.995522     -5.717981      1.339713
  N      -3.586181     -6.291960      2.571230
  C      -4.898147     -6.918932      2.289791
  C      -5.780313     -6.805377      3.513032
  N      -5.815473     -5.413077      3.995507
  Mo     -4.012375     -4.545067      4.004881
  N      -2.734391     -5.613711      5.111405
  C      -1.828042     -6.393848      4.253974
  C      -2.658418     -7.210037      3.278102
  H      -1.187529     -7.078590      4.830438
  H      -1.134478     -5.735661      3.695905
  H      -3.259201     -7.934681      3.845497
  H      -2.037304     -7.764150      2.551779
  H      -6.782782     -7.170042      3.234737
  H      -5.416737     -7.493247      4.303198
  H      -5.363978     -6.368455      1.461414
  H      -4.769462     -7.970111      1.973279
  H      -3.197658     -3.880148      0.239667
  H      -4.692493     -4.446868      0.957217
  H      -1.910955     -5.613332      1.486922
  H      -3.167454     -6.391241      0.478777
  C       1.323358      0.338172      1.229940
  C       0.278755     -0.703851      1.638194
  C      -0.811010     -1.019651      0.588261
  C      -1.622590      0.247092      0.258559
  C      -0.144615     -1.484178     -0.723664
  C      -1.739412     -2.212743      0.993568
  C      -2.429994     -2.379172      2.374929
  C      -1.378597     -2.675872      3.468768
  C      -3.243962     -1.120660      2.714298
  C      -7.299364     -2.628303      0.595182
  C      -7.203490     -3.656145      1.721774
  C      -8.503297     -3.947510      2.498206
  C      -9.068351     -2.657205      3.116333
  C      -9.570731     -4.499909      1.532310
  C      -8.288967     -5.063814      3.560372
  C      -7.137210     -5.075159      4.615526
  C      -7.509009     -6.155729      5.658371
  C      -7.066412     -3.752628      5.369698
  C      -0.709543     -2.828132     10.129197
  C      -1.279076     -3.397863      8.828870
  C      -0.517157     -4.598757      8.214216
  C      -0.498972     -5.783211      9.190096
  C       0.939773     -4.182166      7.935592
  C      -1.110983     -4.963554      6.821300
  C      -2.460208     -5.705260      6.576837
  C      -3.641644     -5.096736      7.336460
  C      -2.407050     -7.197627      6.979631
  H       0.861336      1.305697      0.987551
  H       2.029247      0.509555      2.057014
  H       1.912385      0.019531      0.357266
  H       0.793859     -1.642202      1.900862
  H      -0.211911     -0.354673      2.559806
  H      -2.467612      0.005062     -0.404840
  H      -2.025972      0.735454      1.153886
  H      -0.993395      0.981368     -0.264675
  H       0.514842     -2.348190     -0.548142
  H       0.452688     -0.681131     -1.177217
  H      -0.908632     -1.784516     -1.457805
  H      -2.528959     -2.192425      0.227457
  H      -1.159462     -3.135957      0.819377
  H      -0.964735     -1.763180      3.912930
  H      -0.546164     -3.262398      3.053177
  H      -1.803547     -3.284300      4.280882
  H      -3.825522     -1.264333      3.626208
  H      -2.590355     -0.253151      2.867782
  H      -3.940725     -0.890648      1.897403
  H      -6.319343     -2.510815      0.108953
  H      -8.017980     -2.925561     -0.182522
  H      -7.597365     -1.638509      0.967573
  H      -6.427918     -3.335744      2.432342
  H      -6.846107     -4.611371      1.302953
  H      -9.416288     -1.975756      2.326539
  H      -9.932370     -2.882358      3.759653
  H      -8.327484     -2.118287      3.718241
  H     -10.477868     -4.791832      2.083015
  H      -9.197984     -5.388107      0.999900
  H      -9.863654     -3.749947      0.784366
  H      -8.231361     -6.015728      3.007497
  H      -9.228153     -5.127767      4.135926
  H      -6.681988     -6.291028      6.370493
  H      -7.731892     -7.128372      5.199273
  H      -8.399627     -5.844060      6.220721
  H      -8.070231     -3.481330      5.721582
  H      -6.409482     -3.846547      6.242695
  H      -6.680903     -2.939999      4.748010
  H      -0.668249     -3.584937     10.926314
  H       0.302859     -2.420875     10.000499
  H      -1.347624     -2.009146     10.491175
  H      -1.320465     -2.597023      8.070549
  H      -2.320901     -3.692420      9.010574
  H      -0.062063     -6.676205      8.719457
  H      -1.508664     -6.040821      9.540295
  H       0.107478     -5.548324     10.077192
  H       1.504653     -5.018400      7.496956
  H       1.456588     -3.877396      8.856572
  H       0.978844     -3.339090      7.227962
  H      -0.343021     -5.557234      6.296862
  H      -1.186716     -4.016355      6.262180
  H      -3.590801     -5.369098      8.399558
  H      -3.672681     -4.006084      7.265885
  H      -4.580843     -5.500032      6.927417
  H      -3.295241     -7.708676      6.579183
  H      -1.512679     -7.716353      6.610203
  H      -2.416691     -7.306542      8.069074
  N      -4.234890     -3.018656      5.174438
  N      -4.265018     -2.098831      5.865879
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.022050240488
  N      -3.366388     -3.575461      2.368059
  C      -3.592951     -4.354395      1.150280
  C      -2.992595     -5.740493      1.347664
  N      -3.596552     -6.310238      2.575465
  C      -4.909504     -6.930895      2.283425
  C      -5.799403     -6.817979      3.501268
  N      -5.829032     -5.426696      3.989741
  Mo     -4.020824     -4.563475      4.006706
  N      -2.742834     -5.631247      5.113827
  C      -1.841607     -6.421997      4.258764
  C      -2.677755     -7.234821      3.285425
  H      -1.205520     -7.108279      4.837110
  H      -1.144581     -5.769445      3.698604
  H      -3.286086     -7.952314      3.854223
  H      -2.061501     -7.795484      2.560303
  H      -6.801317     -7.174495      3.213386
  H      -5.448125     -7.511412      4.291320
  H      -5.367252     -6.373809      1.455173
  H      -4.781775     -7.980426      1.961898
  H      -3.169362     -3.902248      0.247013
  H      -4.674300     -4.453225      0.954620
  H      -1.908460     -5.644710      1.503368
  H      -3.164396     -6.411984      0.485682
  C       1.301409      0.354996      1.251696
  C       0.267473     -0.698493      1.653119
  C      -0.812708     -1.024133      0.598355
  C      -1.639357      0.234514      0.271020
  C      -0.135505     -1.479313     -0.711465
  C      -1.729466     -2.225086      1.000221
  C      -2.425224     -2.387392      2.376941
  C      -1.376914     -2.658106      3.479569
  C      -3.254893     -1.136206      2.701304
  C      -7.267575     -2.607224      0.614931
  C      -7.188027     -3.641533      1.736856
  C      -8.498176     -3.930894      2.498836
  C      -9.063206     -2.642071      3.122173
  C      -9.559111     -4.473601      1.519300
  C      -8.298325     -5.054520      3.555504
  C      -7.147495     -5.082596      4.610494
  C      -7.529308     -6.166395      5.645751
  C      -7.066840     -3.764246      5.372506
  C      -0.711962     -2.804825     10.096332
  C      -1.276006     -3.387398      8.799370
  C      -0.507811     -4.590311      8.194197
  C      -0.482158     -5.767217      9.180652
  C       0.947350     -4.168149      7.907736
  C      -1.105927     -4.968316      6.807150
  C      -2.455895     -5.713156      6.579132
  C      -3.630256     -5.101592      7.346881
  C      -2.395242     -7.201978      6.993491
  H       0.830354      1.317610      1.004971
  H       1.998182      0.535004      2.082157
  H       1.900383      0.042102      0.384847
  H       0.792581     -1.631436      1.917386
  H      -0.232040     -0.356095      2.571763
  H      -2.478127     -0.013932     -0.396251
  H      -2.052865      0.713765      1.167141
  H      -1.017263      0.978901     -0.246845
  H       0.533444     -2.336782     -0.535769
  H       0.453801     -0.669265     -1.161920
  H      -0.893100     -1.786173     -1.448081
  H      -2.514795     -2.215227      0.229569
  H      -1.140549     -3.144369      0.834753
  H      -0.972578     -1.735748      3.912825
  H      -0.539080     -3.246475      3.077464
  H      -1.803015     -3.256042      4.296874
  H      -3.829147     -1.275445      3.620678
  H      -2.612365     -0.255888      2.839253
  H      -3.960205     -0.926237      1.885282
  H      -6.280609     -2.488266      0.142494
  H      -7.975709     -2.900801     -0.174401
  H      -7.570441     -1.618041      0.987929
  H      -6.417581     -3.329886      2.457659
  H      -6.830277     -4.597033      1.315126
  H      -9.397927     -1.951037      2.335123
  H      -9.936296     -2.867934      3.754146
  H      -8.326030     -2.112287      3.738108
  H     -10.471610     -4.769423      2.060179
  H      -9.182997     -5.357871      0.981040
  H      -9.844703     -3.716291      0.776073
  H      -8.251107     -6.004518      2.998303
  H      -9.239266     -5.110415      4.130354
  H      -6.702603     -6.318108      6.355543
  H      -7.765562     -7.133091      5.179292
  H      -8.415471     -5.846828      6.212367
  H      -8.068974     -3.491409      5.731024
  H      -6.406015     -3.865347      6.242590
  H      -6.682883     -2.948565      4.753961
  H      -0.678031     -3.553083     10.902290
  H       0.303092     -2.402149      9.969010
  H      -1.349569     -1.979474     10.446038
  H      -1.319059     -2.592307      8.034542
  H      -2.317963     -3.685307      8.981131
  H      -0.037998     -6.661814      8.718789
  H      -1.491260     -6.029566      9.532805
  H       0.122306     -5.519977     10.065937
  H       1.516269     -5.005821      7.475537
  H       1.465262     -3.852108      8.824341
  H       0.980142     -3.331114      7.191435
  H      -0.339900     -5.565451      6.283208
  H      -1.187306     -4.025561      6.241279
  H      -3.565554     -5.365486      8.412620
  H      -3.666676     -4.012687      7.266887
  H      -4.574134     -5.511693      6.951611
  H      -3.280703     -7.721716      6.596966
  H      -1.497733     -7.718588      6.628507
  H      -2.403955     -7.301583      8.084405
  N      -4.245154     -3.038179      5.174429
  N      -4.269540     -2.119855      5.869534
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.022273994631
  N      -3.348237     -3.588883      2.385815
  C      -3.568429     -4.362584      1.163027
  C      -2.980864     -5.750932      1.366823
  N      -3.604497     -6.320031      2.585411
  C      -4.915588     -6.934989      2.274538
  C      -5.816415     -6.829353      3.484729
  N      -5.843306     -5.441946      3.983410
  Mo     -4.033309     -4.576657      4.016727
  N      -2.756421     -5.645717      5.125235
  C      -1.858362     -6.447297      4.274820
  C      -2.697514     -7.252902      3.299002
  H      -1.232166     -7.138296      4.856830
  H      -1.153679     -5.799918      3.718502
  H      -3.315318     -7.964558      3.864863
  H      -2.083995     -7.818137      2.575374
  H      -6.816900     -7.176202      3.182702
  H      -5.479046     -7.530086      4.273458
  H      -5.363787     -6.367787      1.447812
  H      -4.785141     -7.980969      1.943475
  H      -3.129495     -3.911755      0.265503
  H      -4.648320     -4.450775      0.954068
  H      -1.899365     -5.659870      1.541285
  H      -3.143075     -6.420948      0.502225
  C       1.255507      0.416095      1.228772
  C       0.236713     -0.647151      1.649487
  C      -0.833141     -1.015343      0.596541
  C      -1.682115      0.220713      0.239451
  C      -0.141145     -1.481592     -0.700988
  C      -1.729015     -2.227900      1.016222
  C      -2.429153     -2.383728      2.391178
  C      -1.385000     -2.626615      3.505731
  C      -3.283941     -1.146497      2.703495
  C      -7.200244     -2.605917      0.624681
  C      -7.153667     -3.647757      1.741996
  C      -8.477663     -3.916848      2.489410
  C      -9.031067     -2.620775      3.109618
  C      -9.535621     -4.443024      1.497402
  C      -8.305882     -5.045126      3.546525
  C      -7.158726     -5.092587      4.604833
  C      -7.553527     -6.181278      5.630787
  C      -7.069685     -3.779731      5.378762
  C      -0.664869     -2.790815     10.068851
  C      -1.239504     -3.379216      8.778899
  C      -0.497387     -4.605511      8.189636
  C      -0.496922     -5.768122      9.190694
  C       0.964657     -4.217672      7.899932
  C      -1.101972     -4.989811      6.807374
  C      -2.459445     -5.722493      6.591465
  C      -3.623402     -5.097863      7.364109
  C      -2.407163     -7.208585      7.015007
  H       0.771104      1.364816      0.955148
  H       1.944369      0.629286      2.058802
  H       1.865256      0.093479      0.374454
  H       0.776714     -1.564875      1.937325
  H      -0.272833     -0.294579      2.557157
  H      -2.514738     -0.057480     -0.424747
  H      -2.106560      0.710999      1.123648
  H      -1.071727      0.966234     -0.292913
  H       0.544012     -2.321562     -0.505783
  H       0.434208     -0.667754     -1.166109
  H      -0.890177     -1.818353     -1.434270
  H      -2.511799     -2.245799      0.240820
  H      -1.123019     -3.139488      0.869124
  H      -0.995975     -1.693545      3.930947
  H      -0.537848     -3.213232      3.120038
  H      -1.815299     -3.214100      4.328497
  H      -3.862140     -1.294708      3.619144
  H      -2.658875     -0.255092      2.846252
  H      -3.986723     -0.947112      1.882683
  H      -6.206132     -2.501164      0.164930
  H      -7.902329     -2.883147     -0.175059
  H      -7.491312     -1.613664      0.999446
  H      -6.385469     -3.357059      2.473205
  H      -6.809175     -4.607557      1.317813
  H      -9.351123     -1.923824      2.321714
  H      -9.911313     -2.836442      3.735785
  H      -8.292202     -2.101174      3.731975
  H     -10.458133     -4.727055      2.027898
  H      -9.165857     -5.331804      0.961101
  H      -9.802191     -3.680426      0.752383
  H      -8.274307     -5.996466      2.989323
  H      -9.250787     -5.084186      4.118038
  H      -6.727181     -6.352431      6.337269
  H      -7.804961     -7.140031      5.154237
  H      -8.434484     -5.853709      6.203427
  H      -8.071189     -3.505195      5.741543
  H      -6.409671     -3.891143      6.248492
  H      -6.683356     -2.958930      4.766953
  H      -0.655494     -3.525190     10.887399
  H       0.361261     -2.419240      9.939856
  H      -1.279401     -1.942063     10.402225
  H      -1.264916     -2.595013      8.003576
  H      -2.286935     -3.652697      8.963003
  H      -0.066513     -6.675881      8.743406
  H      -1.510422     -6.008027      9.540615
  H       0.107038     -5.519080     10.075608
  H       1.515160     -5.071438      7.477056
  H       1.488418     -3.902315      8.812910
  H       1.015102     -3.390895      7.174841
  H      -0.344301     -5.600977      6.287320
  H      -1.174759     -4.051644      6.233864
  H      -3.551664     -5.354470      8.430072
  H      -3.655366     -4.011726      7.276911
  H      -4.572024     -5.503902      6.980508
  H      -3.290187     -7.729120      6.614899
  H      -1.507913     -7.730467      6.662238
  H      -2.425063     -7.299459      8.106846
  N      -4.261188     -3.051624      5.182075
  N      -4.284183     -2.133928      5.878258
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.022504540497
  N      -3.331721     -3.615297      2.390652
  C      -3.546915     -4.389185      1.166719
  C      -2.969632     -5.779051      1.378999
  N      -3.609413     -6.344220      2.590439
  C      -4.919407     -6.952241      2.264185
  C      -5.829773     -6.848860      3.466572
  N      -5.851127     -5.465058      3.971209
  Mo     -4.039388     -4.599969      4.017307
  N      -2.762731     -5.666428      5.128346
  C      -1.869240     -6.480182      4.284108
  C      -2.713034     -7.282558      3.310148
  H      -1.252757     -7.174790      4.872046
  H      -1.157550     -5.839865      3.728678
  H      -3.338463     -7.986415      3.876988
  H      -2.102816     -7.855550      2.589506
  H      -6.831006     -7.184384      3.152622
  H      -5.505688     -7.555684      4.255463
  H      -5.357824     -6.376571      1.437651
  H      -4.788725     -7.996494      1.927107
  H      -3.095674     -3.943601      0.273059
  H      -4.625653     -4.469068      0.946885
  H      -1.890555     -5.691294      1.568723
  H      -3.124046     -6.450795      0.514201
  C       1.256828      0.402286      1.258335
  C       0.231366     -0.655064      1.671020
  C      -0.834425     -1.014629      0.612282
  C      -1.681888      0.223559      0.260989
  C      -0.138089     -1.474589     -0.686030
  C      -1.730117     -2.228160      1.021084
  C      -2.436843     -2.390775      2.391978
  C      -1.393420     -2.608786      3.512612
  C      -3.316405     -1.168997      2.699079
  C      -7.193368     -2.553829      0.651587
  C      -7.149409     -3.617404      1.748644
  C      -8.476461     -3.901469      2.487581
  C      -9.037441     -2.614771      3.121562
  C      -9.528304     -4.416224      1.483424
  C      -8.309454     -5.044572      3.531717
  C      -7.164423     -5.109247      4.592302
  C      -7.569764     -6.202545      5.610228
  C      -7.069083     -3.802788      5.377705
  C      -0.646221     -2.743936     10.023924
  C      -1.228003     -3.352383      8.746575
  C      -0.489382     -4.588619      8.171591
  C      -0.485644     -5.737531      9.189533
  C       0.972615     -4.205650      7.870777
  C      -1.098985     -4.991101      6.796287
  C      -2.455479     -5.730877      6.594660
  C      -3.619216     -5.103777      7.366697
  C      -2.395604     -7.214218      7.029475
  H       0.779352      1.354613      0.985767
  H       1.942959      0.609893      2.091667
  H       1.868758      0.077477      0.404764
  H       0.766395     -1.575917      1.956783
  H      -0.280231     -0.303103      2.579067
  H      -2.511608     -0.050309     -0.407471
  H      -2.109455      0.708609      1.146920
  H      -1.070143      0.970680     -0.264815
  H       0.545160     -2.316858     -0.494580
  H       0.440005     -0.660089     -1.143262
  H      -0.884585     -1.805103     -1.424277
  H      -2.507825     -2.243149      0.241607
  H      -1.121473     -3.138184      0.873016
  H      -1.016766     -1.665594      3.927863
  H      -0.538687     -3.192521      3.138532
  H      -1.825879     -3.185546      4.341881
  H      -3.900385     -1.331114      3.607859
  H      -2.707843     -0.268970      2.852490
  H      -4.014430     -0.974822      1.873116
  H      -6.197059     -2.437559      0.197708
  H      -7.892113     -2.817030     -0.155126
  H      -7.487510     -1.569801      1.043976
  H      -6.382926     -3.340713      2.486523
  H      -6.803496     -4.568995      1.308938
  H      -9.361487     -1.910362      2.341904
  H      -9.915852     -2.842829      3.746063
  H      -8.301827     -2.097201      3.749213
  H     -10.454101     -4.707790      2.004882
  H      -9.154262     -5.298326      0.938779
  H      -9.791034     -3.644386      0.745967
  H      -8.282721     -5.990647      2.964094
  H      -9.255253     -5.086592      4.102242
  H      -6.744090     -6.387870      6.313967
  H      -7.831100     -7.154212      5.125091
  H      -8.446489     -5.871050      6.187295
  H      -8.070098     -3.523977      5.738138
  H      -6.416264     -3.926624      6.250627
  H      -6.673664     -2.979050      4.775272
  H      -0.637591     -3.464164     10.855466
  H       0.381701     -2.379819      9.884783
  H      -1.255283     -1.885941     10.344685
  H      -1.256957     -2.579669      7.959227
  H      -2.274526     -3.622261      8.940685
  H      -0.051775     -6.650919      8.756124
  H      -1.499102     -5.976055      9.542489
  H       0.117303     -5.473307     10.070815
  H       1.519956     -5.065099      7.454164
  H       1.501844     -3.881857      8.777780
  H       1.020852     -3.386008      7.136625
  H      -0.340658     -5.606123      6.280205
  H      -1.177004     -4.058803      6.212729
  H      -3.535964     -5.343784      8.435434
  H      -3.662538     -4.017510      7.262153
  H      -4.568228     -5.523837      6.998704
  H      -3.271053     -7.745269      6.626127
  H      -1.488524     -7.732215      6.690258
  H      -2.422813     -7.296745      8.121968
  N      -4.266835     -3.072106      5.181828
  N      -4.288198     -2.153002      5.877720
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.022741265321
  N      -3.319415     -3.636592      2.407320
  C      -3.535636     -4.407885      1.182084
  C      -2.967869     -5.801372      1.397095
  N      -3.617251     -6.363389      2.603710
  C      -4.927377     -6.962071      2.265237
  C      -5.844516     -6.859987      3.460403
  N      -5.857603     -5.480582      3.970310
  Mo     -4.043664     -4.618986      4.028509
  N      -2.767398     -5.684384      5.140274
  C      -1.880655     -6.507625      4.298993
  C      -2.730273     -7.306857      3.328038
  H      -1.271911     -7.206374      4.890414
  H      -1.163521     -5.874133      3.742733
  H      -3.361464     -8.003257      3.897349
  H      -2.123937     -7.888080      2.610146
  H      -6.847657     -7.182967      3.136310
  H      -5.531644     -7.573910      4.247889
  H      -5.356571     -6.377480      1.439899
  H      -4.800322     -8.005268      1.922550
  H      -3.073312     -3.966735      0.292415
  H      -4.613963     -4.478396      0.953338
  H      -1.889725     -5.718461      1.593841
  H      -3.120976     -6.473019      0.531573
  C       1.229675      0.422507      1.254307
  C       0.209245     -0.637247      1.674507
  C      -0.854827     -1.009883      0.618281
  C      -1.715903      0.218625      0.267213
  C      -0.156259     -1.464515     -0.680784
  C      -1.737872     -2.231729      1.030358
  C      -2.447357     -2.396081      2.399977
  C      -1.404097     -2.588755      3.523549
  C      -3.345300     -1.184828      2.691738
  C      -7.143616     -2.526946      0.669001
  C      -7.117927     -3.603073      1.753684
  C      -8.453696     -3.886671      2.473947
  C      -9.012264     -2.602955      3.112810
  C      -9.496630     -4.383168      1.452669
  C      -8.307075     -5.039605      3.510812
  C      -7.173448     -5.118518      4.582936
  C      -7.592987     -6.213493      5.593891
  C      -7.081071     -3.816615      5.374185
  C      -0.619407     -2.726580      9.996786
  C      -1.206974     -3.345254      8.726977
  C      -0.475868     -4.591090      8.163469
  C      -0.475201     -5.729199      9.193547
  C       0.987537     -4.219239      7.854275
  C      -1.092684     -5.003268      6.793977
  C      -2.452193     -5.739197      6.605532
  C      -3.610007     -5.102459      7.378553
  C      -2.395317     -7.219342      7.051790
  H       0.747729      1.370245      0.973559
  H       1.914122      0.640471      2.087150
  H       1.844434      0.093992      0.403679
  H       0.748934     -1.553168      1.966661
  H      -0.304362     -0.281656      2.580367
  H      -2.541329     -0.064920     -0.402801
  H      -2.150664      0.697228      1.153400
  H      -1.112315      0.973259     -0.256742
  H       0.534616     -2.300344     -0.489156
  H       0.414320     -0.645375     -1.139012
  H      -0.900832     -1.802193     -1.418140
  H      -2.513012     -2.258257      0.248929
  H      -1.118790     -3.135345      0.888475
  H      -1.035825     -1.635459      3.923110
  H      -0.544627     -3.170984      3.159327
  H      -1.836453     -3.153229      4.359935
  H      -3.934316     -1.349273      3.595991
  H      -2.748181     -0.275123      2.843735
  H      -4.038392     -1.005509      1.858347
  H      -6.141971     -2.410771      0.228776
  H      -7.834552     -2.775692     -0.148689
  H      -7.436632     -1.547236      1.070669
  H      -6.359135     -3.337850      2.503296
  H      -6.771853     -4.551071      1.309128
  H      -9.326340     -1.890948      2.335896
  H      -9.895615     -2.831274      3.728716
  H      -8.278912     -2.094926      3.749886
  H     -10.431056     -4.669423      1.959644
  H      -9.124059     -5.264221      0.907484
  H      -9.742819     -3.604065      0.717197
  H      -8.281293     -5.981823      2.937191
  H      -9.258298     -5.078864      4.070959
  H      -6.773697     -6.402993      6.304065
  H      -7.851968     -7.161861      5.102611
  H      -8.473008     -5.882189      6.164395
  H      -8.083718     -3.535169      5.724713
  H      -6.438783     -3.948115      6.253861
  H      -6.675652     -2.992871      4.779516
  H      -0.614966     -3.437567     10.836485
  H       0.410978     -2.371553      9.852001
  H      -1.221591     -1.860237     10.308173
  H      -1.232982     -2.580499      7.931554
  H      -2.254416     -3.607765      8.925942
  H      -0.041812     -6.647584      8.770228
  H      -1.489554     -5.962735      9.547207
  H       0.126580     -5.456283     10.072946
  H       1.527766     -5.085244      7.442066
  H       1.522476     -3.892073      8.756950
  H       1.038025     -3.405091      7.113997
  H      -0.339308     -5.625711      6.280252
  H      -1.169205     -4.076064      6.202485
  H      -3.517707     -5.325971      8.450169
  H      -3.654121     -4.017831      7.258837
  H      -4.561682     -5.528639      7.025545
  H      -3.267946     -7.753876      6.646655
  H      -1.485383     -7.740401      6.725160
  H      -2.431102     -7.292793      8.144862
  N      -4.271745     -3.087541      5.192452
  N      -4.292998     -2.164319      5.881166
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.023007295318
  N      -3.296360     -3.658829      2.415471
  C      -3.511022     -4.429303      1.189744
  C      -2.957705     -5.828032      1.412174
  N      -3.620214     -6.382335      2.614210
  C      -4.932179     -6.968035      2.263987
  C      -5.854067     -6.861613      3.453886
  N      -5.852779     -5.485288      3.963004
  Mo     -4.037335     -4.631787      4.032711
  N      -2.767569     -5.699270      5.149508
  C      -1.890785     -6.538413      4.314934
  C      -2.748320     -7.332115      3.347089
  H      -1.297477     -7.245276      4.913156
  H      -1.161319     -5.919248      3.758489
  H      -3.389016     -8.016695      3.920087
  H      -2.147551     -7.927257      2.635246
  H      -6.860838     -7.170091      3.124338
  H      -5.550773     -7.581150      4.240520
  H      -5.350211     -6.374832      1.439215
  H      -4.813146     -8.011578      1.918125
  H      -3.030526     -3.996571      0.306321
  H      -4.587453     -4.487484      0.945258
  H      -1.880414     -5.752078      1.616606
  H      -3.109510     -6.501429      0.547323
  C       1.197950      0.459840      1.242402
  C       0.179933     -0.599298      1.670698
  C      -0.873136     -0.996621      0.613288
  C      -1.746866      0.216969      0.248084
  C      -0.163360     -1.451730     -0.677654
  C      -1.740693     -2.229380      1.030116
  C      -2.453713     -2.399744      2.399124
  C      -1.409551     -2.565765      3.524490
  C      -3.376042     -1.203151      2.673296
  C      -7.123967     -2.504137      0.675952
  C      -7.099847     -3.581856      1.761897
  C      -8.438969     -3.874032      2.469538
  C      -9.006733     -2.593477      3.106083
  C      -9.472682     -4.371706      1.439484
  C      -8.297220     -5.029747      3.504166
  C      -7.165987     -5.112707      4.577250
  C      -7.587677     -6.204288      5.591235
  C      -7.069655     -3.810556      5.365716
  C      -0.602260     -2.729005      9.988160
  C      -1.192258     -3.351121      8.720765
  C      -0.470228     -4.606594      8.167217
  C      -0.483074     -5.738992      9.202955
  C       0.997371     -4.250673      7.859629
  C      -1.088788     -5.019781      6.798710
  C      -2.451494     -5.748177      6.614602
  C      -3.604557     -5.103424      7.387969
  C      -2.402305     -7.227193      7.067016
  H       0.714358      1.398773      0.937925
  H       1.870314      0.698137      2.078943
  H       1.824168      0.119548      0.406694
  H       0.720709     -1.506921      1.983676
  H      -0.343082     -0.231097      2.564634
  H      -2.559662     -0.083416     -0.429769
  H      -2.198287      0.692194      1.127050
  H      -1.149204      0.978338     -0.271063
  H       0.534951     -2.277498     -0.475396
  H       0.400529     -0.628849     -1.137056
  H      -0.898951     -1.803565     -1.416953
  H      -2.512022     -2.271331      0.245977
  H      -1.106867     -3.123138      0.895561
  H      -1.046865     -1.602107      3.902941
  H      -0.547237     -3.148333      3.169824
  H      -1.842203     -3.112579      4.370875
  H      -3.978012     -1.375338      3.568083
  H      -2.793304     -0.283587      2.831282
  H      -4.057259     -1.038910      1.826168
  H      -6.118965     -2.382783      0.245733
  H      -7.808750     -2.754063     -0.149203
  H      -7.424273     -1.525002      1.078367
  H      -6.349561     -3.305818      2.519735
  H      -6.741192     -4.530048      1.324261
  H      -9.326324     -1.885997      2.327456
  H      -9.887529     -2.826849      3.722402
  H      -8.276699     -2.078978      3.741681
  H     -10.412394     -4.654129      1.937635
  H      -9.096605     -5.255873      0.902571
  H      -9.711268     -3.595181      0.698145
  H      -8.270823     -5.970559      2.928755
  H      -9.249035     -5.069421      4.060202
  H      -6.768910     -6.386884      6.302481
  H      -7.841642     -7.154890      5.103213
  H      -8.468296     -5.874507      6.158385
  H      -8.070400     -3.527195      5.718162
  H      -6.424281     -3.943218      6.244161
  H      -6.664914     -2.989102      4.767311
  H      -0.603058     -3.435499     10.831485
  H       0.430566     -2.381357      9.841698
  H      -1.198503     -1.856467     10.293606
  H      -1.208816     -2.591362      7.920506
  H      -2.242557     -3.603699      8.918726
  H      -0.050464     -6.661228      8.786723
  H      -1.501061     -5.966010      9.549582
  H       0.112347     -5.463918     10.085647
  H       1.528267     -5.123040      7.448680
  H       1.534431     -3.928791      8.762698
  H       1.057866     -3.437084      7.119779
  H      -0.339591     -5.648535      6.287363
  H      -1.158746     -4.094604      6.203509
  H      -3.507379     -5.314987      8.460552
  H      -3.645053     -4.020533      7.259825
  H      -4.558169     -5.530110      7.046565
  H      -3.270236     -7.761946      6.653066
  H      -1.488023     -7.751662      6.757798
  H      -2.454455     -7.296064      8.159925
  N      -4.254208     -3.089846      5.193246
  N      -4.274177     -2.161197      5.874256
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.023241948472
  N      -3.277505     -3.692279      2.419274
  C      -3.483628     -4.463308      1.192340
  C      -2.943403     -5.865831      1.425216
  N      -3.620991     -6.412620      2.622752
  C      -4.933939     -6.988349      2.259973
  C      -5.862787     -6.875942      3.444380
  N      -5.849223     -5.500609      3.952576
  Mo     -4.032999     -4.654675      4.033018
  N      -2.773691     -5.722780      5.160268
  C      -1.903632     -6.578387      4.335577
  C      -2.764679     -7.367129      3.366732
  H      -1.325857     -7.291539      4.941622
  H      -1.160664     -5.974907      3.780071
  H      -3.416060     -8.040865      3.940740
  H      -2.166867     -7.974897      2.663094
  H      -6.870718     -7.174083      3.110458
  H      -5.568173     -7.599720      4.230487
  H      -5.340325     -6.390130      1.433321
  H      -4.820880     -8.032367      1.913598
  H      -2.982235     -4.038664      0.316729
  H      -4.556011     -4.512679      0.927659
  H      -1.867435     -5.795625      1.638108
  H      -3.091137     -6.540874      0.561141
  C       1.147127      0.506784      1.227737
  C       0.145202     -0.565695      1.663633
  C      -0.908294     -0.979644      0.611654
  C      -1.807675      0.219198      0.256070
  C      -0.198572     -1.416863     -0.686752
  C      -1.751937     -2.230028      1.030123
  C      -2.465335     -2.414833      2.399197
  C      -1.420632     -2.558441      3.526542
  C      -3.415411     -1.235653      2.659837
  C      -7.044963     -2.497823      0.686134
  C      -7.053694     -3.582307      1.763923
  C      -8.399058     -3.846085      2.467121
  C      -8.937600     -2.556674      3.109546
  C      -9.441683     -4.314292      1.433666
  C      -8.286191     -5.009815      3.495133
  C      -7.159959     -5.117340      4.570064
  C      -7.594855     -6.212746      5.574899
  C      -7.050678     -3.823623      5.369810
  C      -0.583823     -2.712331      9.965222
  C      -1.181180     -3.343535      8.705794
  C      -0.472375     -4.612936      8.168914
  C      -0.500208     -5.733738      9.216211
  C       0.999865     -4.277104      7.861676
  C      -1.093620     -5.034273      6.803716
  C      -2.459800     -5.758077      6.625805
  C      -3.610467     -5.101722      7.391791
  C      -2.417681     -7.233100      7.094170
  H       0.648201      1.437543      0.919461
  H       1.817797      0.757107      2.063172
  H       1.778367      0.172500      0.391596
  H       0.700447     -1.464910      1.978197
  H      -0.380805     -0.201810      2.559437
  H      -2.614528     -0.093203     -0.424534
  H      -2.269305      0.677414      1.139415
  H      -1.225521      0.997555     -0.257264
  H       0.516929     -2.230905     -0.491131
  H       0.347869     -0.581955     -1.146685
  H      -0.932551     -1.779145     -1.423253
  H      -2.522307     -2.286113      0.245685
  H      -1.099618     -3.110421      0.895397
  H      -1.061100     -1.587248      3.886943
  H      -0.556712     -3.142540      3.179373
  H      -1.853884     -3.090866      4.381197
  H      -4.032428     -1.420399      3.543054
  H      -2.850850     -0.306959      2.828547
  H      -4.082758     -1.083920      1.798310
  H      -6.038688     -2.404669      0.255567
  H      -7.736833     -2.716299     -0.139623
  H      -7.312947     -1.515968      1.099035
  H      -6.301031     -3.327350      2.524039
  H      -6.716046     -4.533399      1.322696
  H      -9.247318     -1.842282      2.333150
  H      -9.819355     -2.773460      3.730162
  H      -8.194377     -2.058404      3.741769
  H     -10.389894     -4.570355      1.928802
  H      -9.088862     -5.208423      0.899204
  H      -9.656642     -3.532926      0.691008
  H      -8.273874     -5.946581      2.914096
  H      -9.240862     -5.035743      4.045940
  H      -6.780207     -6.401271      6.288934
  H      -7.849822     -7.159740      5.080844
  H      -8.477008     -5.883096      6.138965
  H      -8.047955     -3.536070      5.728259
  H      -6.402906     -3.969335      6.244043
  H      -6.642699     -3.000171      4.776075
  H      -0.587178     -3.409688     10.815706
  H       0.450822     -2.373760      9.812279
  H      -1.172818     -1.832455     10.262118
  H      -1.188278     -2.594079      7.896135
  H      -2.234220     -3.581697      8.906071
  H      -0.073136     -6.663068      8.810968
  H      -1.521702     -5.948896      9.559218
  H       0.092538     -5.454461     10.099374
  H       1.520111     -5.158757      7.458142
  H       1.539218     -3.955374      8.763655
  H       1.072018     -3.469148      7.117008
  H      -0.347962     -5.671061      6.297940
  H      -1.157598     -4.114288      6.199984
  H      -3.510159     -5.295618      8.467649
  H      -3.648951     -4.019991      7.248038
  H      -4.565994     -5.533925      7.061051
  H      -3.280851     -7.771552      6.674516
  H      -1.499298     -7.761646      6.804935
  H      -2.485720     -7.291307      8.186965
  N      -4.237600     -3.101556      5.183588
  N      -4.260004     -2.166067      5.853684
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.023453498988
  N      -3.256943     -3.714898      2.437566
  C      -3.456808     -4.482274      1.206884
  C      -2.930656     -5.888968      1.445312
  N      -3.621037     -6.430792      2.638507
  C      -4.934037     -6.997287      2.260996
  C      -5.873869     -6.881267      3.435650
  N      -5.849457     -5.507238      3.950126
  Mo     -4.029171     -4.670735      4.046815
  N      -2.777641     -5.740575      5.180475
  C      -1.913361     -6.607438      4.361235
  C      -2.776935     -7.390256      3.389327
  H      -1.345070     -7.324757      4.970299
  H      -1.161483     -6.015171      3.806204
  H      -3.437373     -8.056351      3.961801
  H      -2.181820     -8.005660      2.690795
  H      -6.880337     -7.168874      3.091646
  H      -5.593749     -7.612284      4.219851
  H      -5.327128     -6.393263      1.432561
  H      -4.824588     -8.040155      1.911649
  H      -2.934817     -4.063571      0.339766
  H      -4.524541     -4.521736      0.923121
  H      -1.855542     -5.827459      1.663708
  H      -3.077671     -6.561805      0.580138
  C       1.094450      0.552624      1.206942
  C       0.106543     -0.526952      1.657141
  C      -0.933657     -0.978670      0.607269
  C      -1.852943      0.197279      0.228450
  C      -0.210501     -1.422128     -0.681297
  C      -1.755217     -2.239535      1.040156
  C      -2.473440     -2.420311      2.407553
  C      -1.435011     -2.530729      3.540791
  C      -3.449382     -1.255899      2.639822
  C      -7.009043     -2.461165      0.692075
  C      -7.024271     -3.547886      1.767193
  C      -8.378649     -3.818859      2.452585
  C      -8.929214     -2.533805      3.098021
  C      -9.408317     -4.283177      1.402832
  C      -8.278347     -4.990460      3.472849
  C      -7.163888     -5.115219      4.558979
  C      -7.619763     -6.213511      5.550567
  C      -7.050854     -3.829421      5.370540
  C      -0.545035     -2.719321      9.964905
  C      -1.154618     -3.349260      8.710800
  C      -0.456990     -4.625313      8.172920
  C      -0.484796     -5.744807      9.223238
  C       1.016229     -4.300030      7.855171
  C      -1.090644     -5.045419      6.812418
  C      -2.460261     -5.767310      6.645114
  C      -3.606732     -5.107352      7.413564
  C      -2.416257     -7.240594      7.121566
  H       0.583714      1.467700      0.873138
  H       1.752210      0.832254      2.043206
  H       1.739507      0.210921      0.385091
  H       0.673623     -1.410391      1.994190
  H      -0.431540     -0.153142      2.541320
  H      -2.645510     -0.139634     -0.457513
  H      -2.332923      0.656140      1.101215
  H      -1.280725      0.981717     -0.287122
  H       0.520287     -2.218201     -0.470260
  H       0.320978     -0.583153     -1.152229
  H      -0.933798     -1.811137     -1.414711
  H      -2.520670     -2.322068      0.252710
  H      -1.085127     -3.108115      0.920381
  H      -1.080234     -1.550077      3.879071
  H      -0.568373     -3.118637      3.207639
  H      -1.868001     -3.048226      4.402601
  H      -4.085257     -1.444170      3.505846
  H      -2.907297     -0.317321      2.815699
  H      -4.094595     -1.122641      1.761951
  H      -5.997763     -2.365933      0.271130
  H      -7.693504     -2.678184     -0.141398
  H      -7.282701     -1.479627      1.105815
  H      -6.281200     -3.287536      2.535937
  H      -6.673950     -4.497146      1.328137
  H      -9.232796     -1.816745      2.321651
  H      -9.818471     -2.756089      3.708006
  H      -8.193740     -2.035297      3.741879
  H     -10.363518     -4.543345      1.885077
  H      -9.047481     -5.174871      0.867093
  H      -9.615673     -3.498209      0.662218
  H      -8.263903     -5.921569      2.882593
  H      -9.240313     -5.016427      4.013600
  H      -6.815948     -6.409834      6.276414
  H      -7.873115     -7.157307      5.048739
  H      -8.509728     -5.881080      6.103149
  H      -8.048865     -3.540426      5.726994
  H      -6.406913     -3.984792      6.245190
  H      -6.637684     -3.003059      4.786182
  H      -0.544737     -3.415782     10.816661
  H       0.489763     -2.385486      9.803271
  H      -1.128477     -1.836203     10.265185
  H      -1.160596     -2.601862      7.898355
  H      -2.208356     -3.579000      8.917687
  H      -0.063980     -6.676488      8.816819
  H      -1.506098     -5.954550      9.572648
  H       0.114125     -5.467709     10.103071
  H       1.528299     -5.185753      7.449066
  H       1.563502     -3.981755      8.753872
  H       1.089525     -3.492469      7.109089
  H      -0.350178     -5.684299      6.299928
  H      -1.157485     -4.125442      6.207904
  H      -3.499311     -5.294471      8.490859
  H      -3.646945     -4.026238      7.263631
  H      -4.565106     -5.543263      7.091695
  H      -3.275114     -7.783728      6.698522
  H      -1.493709     -7.767414      6.841772
  H      -2.492222     -7.294754      8.214379
  N      -4.226843     -3.114499      5.190965
  N      -4.253602     -2.176302      5.857072
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.023658281936
  N      -3.244328     -3.731040      2.414377
  C      -3.430198     -4.506453      1.185571
  C      -2.915043     -5.912771      1.441031
  N      -3.615076     -6.442975      2.635982
  C      -4.930342     -7.010101      2.262697
  C      -5.867846     -6.881563      3.444053
  N      -5.835323     -5.502261      3.953139
  Mo     -4.015053     -4.668786      4.030915
  N      -2.776632     -5.745078      5.176154
  C      -1.914704     -6.623356      4.367053
  C      -2.779039     -7.403060      3.392554
  H      -1.354381     -7.342723      4.979756
  H      -1.153480     -6.042687      3.812359
  H      -3.447174     -8.062907      3.963483
  H      -2.185365     -8.024958      2.699555
  H      -6.875327     -7.171138      3.109285
  H      -5.585804     -7.609920      4.229071
  H      -5.322728     -6.414605      1.428117
  H      -4.823465     -8.055546      1.922686
  H      -2.889971     -4.098577      0.323925
  H      -4.492515     -4.543707      0.884222
  H      -1.840484     -5.857328      1.663084
  H      -3.060718     -6.589638      0.579565
  C       1.047547      0.603488      1.222337
  C       0.070860     -0.489195      1.663120
  C      -0.941344     -0.968071      0.599237
  C      -1.873029      0.189119      0.193590
  C      -0.188002     -1.409238     -0.671926
  C      -1.747246     -2.240401      1.028095
  C      -2.475893     -2.426504      2.389220
  C      -1.443935     -2.524086      3.534374
  C      -3.472281     -1.273578      2.603688
  C      -7.001290     -2.461907      0.694143
  C      -7.014301     -3.545584      1.772045
  C      -8.367346     -3.809556      2.467109
  C      -8.908258     -2.520832      3.117751
  C      -9.408153     -4.269973      1.425285
  C      -8.264951     -4.981891      3.485948
  C      -7.147554     -5.104953      4.567753
  C      -7.602757     -6.195336      5.565924
  C      -7.025884     -3.815450      5.372176
  C      -0.544418     -2.733070      9.965844
  C      -1.150786     -3.359356      8.708196
  C      -0.461767     -4.642863      8.177220
  C      -0.508239     -5.760982      9.228160
  C       1.016725     -4.333041      7.870379
  C      -1.092048     -5.059031      6.814381
  C      -2.468847     -5.767415      6.641848
  C      -3.609878     -5.090884      7.402360
  C      -2.441906     -7.239535      7.124122
  H       0.527898      1.504754      0.866746
  H       1.680782      0.904050      2.069185
  H       1.716670      0.264994      0.419928
  H       0.646909     -1.359107      2.019567
  H      -0.490757     -0.116790      2.532025
  H      -2.644176     -0.165238     -0.507523
  H      -2.379279      0.644867      1.052342
  H      -1.303305      0.981067     -0.314125
  H       0.558156     -2.184872     -0.440479
  H       0.330334     -0.562601     -1.144885
  H      -0.889446     -1.824741     -1.411268
  H      -2.503770     -2.339585      0.233313
  H      -1.060746     -3.097415      0.917741
  H      -1.085253     -1.541892      3.864101
  H      -0.578884     -3.120570      3.209717
  H      -1.879865     -3.034892      4.402433
  H      -4.131469     -1.472534      3.452595
  H      -2.948965     -0.328201      2.796649
  H      -4.095910     -1.148750      1.707135
  H      -5.991793     -2.378118      0.261401
  H      -7.697264     -2.673339     -0.131783
  H      -7.260514     -1.475414      1.108408
  H      -6.264450     -3.283681      2.533345
  H      -6.668376     -4.497162      1.332527
  H      -9.216540     -1.803867      2.342992
  H      -9.794051     -2.738472      3.736238
  H      -8.164725     -2.022827      3.754693
  H     -10.361656     -4.525891      1.916097
  H      -9.055980     -5.164241      0.885534
  H      -9.618136     -3.484047      0.686553
  H      -8.252254     -5.912911      2.894780
  H      -9.227477     -5.005714      4.029110
  H      -6.798956     -6.389188      6.293887
  H      -7.860891     -7.143384      5.073737
  H      -8.492948     -5.854026      6.115674
  H      -8.021240     -3.529088      5.741111
  H      -6.367024     -3.960843      6.237256
  H      -6.627445     -2.990080      4.778793
  H      -0.545109     -3.432218     10.814896
  H       0.490540     -2.398011      9.807719
  H      -1.129471     -1.852052     10.268369
  H      -1.143426     -2.613942      7.894568
  H      -2.209055     -3.578565      8.906630
  H      -0.099001     -6.698128      8.823344
  H      -1.533203     -5.956300      9.574508
  H       0.092171     -5.492248     10.109767
  H       1.522878     -5.224363      7.469229
  H       1.559721     -4.019741      8.773183
  H       1.104708     -3.527044      7.124423
  H      -0.356319     -5.705783      6.305008
  H      -1.148686     -4.139741      6.208116
  H      -3.514508     -5.283313      8.479502
  H      -3.632168     -4.010294      7.256804
  H      -4.571650     -5.509997      7.070615
  H      -3.298690     -7.776788      6.690834
  H      -1.519994     -7.773370      6.856301
  H      -2.532743     -7.291408      8.215396
  N      -4.203190     -3.104777      5.160093
  N      -4.243215     -2.164034      5.823817
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.023860136946
  N      -3.211019     -3.762866      2.426086
  C      -3.399291     -4.535903      1.195444
  C      -2.907494     -5.948967      1.454391
  N      -3.618430     -6.468040      2.646804
  C      -4.938159     -7.017751      2.262745
  C      -5.883534     -6.882246      3.433129
  N      -5.835538     -5.506019      3.954648
  Mo     -4.002134     -4.692928      4.041963
  N      -2.770453     -5.776411      5.187605
  C      -1.919943     -6.667255      4.379852
  C      -2.794540     -7.438042      3.406409
  H      -1.365096     -7.390700      4.992843
  H      -1.153785     -6.095073      3.821718
  H      -3.472766     -8.087772      3.977432
  H      -2.208400     -8.068154      2.714046
  H      -6.891658     -7.155890      3.085865
  H      -5.622217     -7.619562      4.216788
  H      -5.316154     -6.412748      1.427788
  H      -4.839628     -8.062540      1.917818
  H      -2.843860     -4.138835      0.338969
  H      -4.459723     -4.556736      0.884161
  H      -1.832542     -5.912435      1.679484
  H      -3.062858     -6.623198      0.592273
  C       0.961904      0.677349      1.225172
  C       0.010972     -0.436408      1.667059
  C      -0.968235     -0.959374      0.595187
  C      -1.928526      0.164110      0.160163
  C      -0.180732     -1.393746     -0.656710
  C      -1.741819     -2.248314      1.029272
  C      -2.472604     -2.438842      2.387216
  C      -1.443730     -2.501873      3.532501
  C      -3.498939     -1.309578      2.591527
  C      -6.956562     -2.459537      0.679579
  C      -6.986966     -3.539887      1.761729
  C      -8.341326     -3.774636      2.463460
  C      -8.852439     -2.474604      3.113282
  C      -9.395391     -4.213869      1.426899
  C      -8.257715     -4.948739      3.483305
  C      -7.144957     -5.098214      4.565844
  C      -7.618968     -6.190920      5.551185
  C      -7.004419     -3.818771      5.383791
  C      -0.543662     -2.720970      9.942108
  C      -1.137366     -3.359488      8.684657
  C      -0.454072     -4.655913      8.180214
  C      -0.517942     -5.755653      9.247686
  C       1.028110     -4.361116      7.882203
  C      -1.077817     -5.088167      6.820439
  C      -2.457076     -5.792792      6.652667
  C      -3.593654     -5.106238      7.410964
  C      -2.434005     -7.262233      7.142529
  H       0.422997      1.557361      0.845338
  H       1.570877      1.010566      2.076516
  H       1.654592      0.345115      0.440912
  H       0.607095     -1.283611      2.044733
  H      -0.575405     -0.068488      2.520464
  H      -2.675264     -0.219803     -0.550674
  H      -2.464310      0.613155      1.004281
  H      -1.374276      0.967923     -0.346083
  H       0.590357     -2.137099     -0.401998
  H       0.312080     -0.536807     -1.137604
  H      -0.855103     -1.847798     -1.397534
  H      -2.490030     -2.374235      0.230917
  H      -1.032526     -3.089059      0.931510
  H      -1.086512     -1.512479      3.841253
  H      -0.578288     -3.106127      3.220104
  H      -1.876693     -2.996477      4.407505
  H      -4.151885     -1.517004      3.447520
  H      -3.001651     -0.346759      2.773245
  H      -4.131139     -1.211262      1.694358
  H      -5.948501     -2.396169      0.241899
  H      -7.658639     -2.660781     -0.142644
  H      -7.194700     -1.466732      1.089129
  H      -6.228927     -3.293968      2.518713
  H      -6.663183     -4.498121      1.322971
  H      -9.145372     -1.750244      2.339382
  H      -9.741295     -2.672278      3.732147
  H      -8.099048     -1.993872      3.748692
  H     -10.348480     -4.456657      1.922951
  H      -9.061356     -5.110670      0.881107
  H      -9.597403     -3.421249      0.692224
  H      -8.263406     -5.879100      2.890677
  H      -9.219377     -4.953745      4.027055
  H      -6.822145     -6.409520      6.278342
  H      -7.895995     -7.128825      5.050282
  H      -8.502481     -5.836478      6.101916
  H      -7.995183     -3.527170      5.761843
  H      -6.341664     -3.978684      6.243846
  H      -6.603826     -2.989073      4.797705
  H      -0.565196     -3.407020     10.800864
  H       0.497430     -2.399353      9.796073
  H      -1.123583     -1.830294     10.223245
  H      -1.111480     -2.626410      7.861356
  H      -2.200645     -3.566144      8.869818
  H      -0.114548     -6.702956      8.861663
  H      -1.546212     -5.936156      9.589107
  H       0.079174     -5.477811     10.128777
  H       1.531909     -5.262862      7.502963
  H       1.564361     -4.033908      8.783811
  H       1.128415     -3.570934      7.122245
  H      -0.344131     -5.744111      6.321311
  H      -1.130276     -4.176418      6.203756
  H      -3.499568     -5.296369      8.488040
  H      -3.612933     -4.026736      7.261546
  H      -4.556388     -5.521520      7.079336
  H      -3.286159     -7.802354      6.704219
  H      -1.509922     -7.796402      6.883475
  H      -2.533379     -7.308489      8.233009
  N      -4.184011     -3.123633      5.165079
  N      -4.222814     -2.178565      5.824795
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024091905543
  N      -3.205068     -3.765892      2.426394
  C      -3.392527     -4.537693      1.194892
  C      -2.916608     -5.955575      1.456415
  N      -3.632329     -6.469369      2.647087
  C      -4.955115     -7.012619      2.267144
  C      -5.895548     -6.873699      3.441000
  N      -5.846597     -5.498473      3.963672
  Mo     -4.007075     -4.693023      4.040161
  N      -2.781580     -5.786110      5.185673
  C      -1.934862     -6.678941      4.377471
  C      -2.813989     -7.445876      3.405548
  H      -1.378485     -7.403057      4.989397
  H      -1.169756     -6.106213      3.817295
  H      -3.496623     -8.091977      3.975630
  H      -2.230633     -8.077979      2.711946
  H      -6.905638     -7.145818      3.095636
  H      -5.634711     -7.609723      4.226506
  H      -5.333477     -6.407867      1.431438
  H      -4.860705     -8.058700      1.923823
  H      -2.827520     -4.146638      0.341904
  H      -4.452557     -4.546544      0.878680
  H      -1.841871     -5.931869      1.684893
  H      -3.078300     -6.627869      0.593296
  C       0.930352      0.717935      1.264682
  C      -0.008110     -0.408434      1.700730
  C      -0.955634     -0.959951      0.614636
  C      -1.927649      0.140859      0.149365
  C      -0.132718     -1.393655     -0.615288
  C      -1.718294     -2.254790      1.046027
  C      -2.468313     -2.438627      2.391953
  C      -1.455074     -2.491511      3.552043
  C      -3.499102     -1.312761      2.580468
  C      -6.948668     -2.493913      0.661722
  C      -6.989796     -3.563294      1.755397
  C      -8.345719     -3.778112      2.459467
  C      -8.842677     -2.468015      3.097526
  C      -9.405430     -4.215766      1.428719
  C      -8.268774     -4.944776      3.488586
  C      -7.155896     -5.091687      4.571258
  C      -7.629260     -6.183706      5.557677
  C      -7.013763     -3.811113      5.387372
  C      -0.507831     -2.721464      9.919686
  C      -1.116691     -3.358094      8.669200
  C      -0.442759     -4.657710      8.158646
  C      -0.498291     -5.755636      9.230074
  C       1.037469     -4.366851      7.844972
  C      -1.078586     -5.091206      6.804685
  C      -2.460611     -5.795180      6.648923
  C      -3.594457     -5.098257      7.403724
  C      -2.438478     -7.261163      7.148509
  H       0.381925      1.584252      0.867320
  H       1.519186      1.071327      2.122664
  H       1.642010      0.389825      0.494647
  H       0.597025     -1.240653      2.095622
  H      -0.616985     -0.043461      2.540331
  H      -2.653751     -0.261738     -0.572259
  H      -2.488451      0.587400      0.979239
  H      -1.378441      0.949274     -0.354007
  H       0.653712     -2.110391     -0.333300
  H       0.345223     -0.532612     -1.102369
  H      -0.779798     -1.879946     -1.360475
  H      -2.449440     -2.397409      0.236129
  H      -0.998248     -3.088568      0.968666
  H      -1.099394     -1.501117      3.857175
  H      -0.588088     -3.101958      3.255878
  H      -1.894732     -2.978423      4.426735
  H      -4.163984     -1.523294      3.422455
  H      -3.012902     -0.346921      2.772783
  H      -4.116470     -1.216827      1.675604
  H      -5.939953     -2.443446      0.224932
  H      -7.651345     -2.699731     -0.159289
  H      -7.179186     -1.493789      1.058022
  H      -6.230041     -3.319998      2.512363
  H      -6.675747     -4.529713      1.325674
  H      -9.125521     -1.745073      2.318636
  H      -9.734279     -2.651565      3.715300
  H      -8.086034     -1.991995      3.730983
  H     -10.356821     -4.452013      1.929163
  H      -9.078249     -5.115309      0.884048
  H      -9.606246     -3.424037      0.692181
  H      -8.280338     -5.879928      2.903770
  H      -9.229257     -4.939796      4.032529
  H      -6.833749     -6.406579      6.283156
  H      -7.911405     -7.120497      5.057215
  H      -8.509474     -5.825229      6.109370
  H      -8.003531     -3.517817      5.766715
  H      -6.350853     -3.969744      6.247576
  H      -6.612673     -2.980881      4.799908
  H      -0.520298     -3.408729     10.778780
  H       0.531831     -2.401266      9.762072
  H      -1.084207     -1.830426     10.208917
  H      -1.097698     -2.625019      7.844178
  H      -2.177814     -3.560594      8.866175
  H      -0.105539     -6.706811      8.841594
  H      -1.523394     -5.929126      9.586275
  H       0.112947     -5.479872     10.102059
  H       1.537437     -5.271615      7.466828
  H       1.582320     -4.035225      8.740295
  H       1.131884     -3.581844      7.077994
  H      -0.349368     -5.749602      6.301282
  H      -1.136636     -4.180493      6.185589
  H      -3.496750     -5.279344      8.483491
  H      -3.615245     -4.018190      7.240125
  H      -4.560103     -5.517543      7.077058
  H      -3.294155     -7.803163      6.717112
  H      -1.516628     -7.797892      6.885945
  H      -2.531473     -7.300149      8.240472
  N      -4.190796     -3.122909      5.162706
  N      -4.236857     -2.176577      5.818981
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024269573776
  N      -3.196864     -3.775369      2.435220
  C      -3.386050     -4.544888      1.203349
  C      -2.920940     -5.966243      1.465260
  N      -3.639298     -6.477611      2.653474
  C      -4.964169     -7.013467      2.276325
  C      -5.899860     -6.873744      3.452350
  N      -5.850834     -5.501142      3.973613
  Mo     -4.007830     -4.701369      4.044780
  N      -2.784893     -5.799456      5.189190
  C      -1.942767     -6.694523      4.380229
  C      -2.826467     -7.459164      3.412130
  H      -1.388107     -7.419979      4.993117
  H      -1.177856     -6.123128      3.818681
  H      -3.511623     -8.100673      3.983557
  H      -2.246660     -8.094644      2.718163
  H      -6.911923     -7.142306      3.107286
  H      -5.638996     -7.608663      4.239516
  H      -5.342087     -6.406522      1.441863
  H      -4.875191     -8.060377      1.932531
  H      -2.813085     -4.158204      0.353573
  H      -4.445554     -4.543124      0.883175
  H      -1.847064     -5.949823      1.696350
  H      -3.086559     -6.637033      0.601344
  C       0.909424      0.739628      1.267828
  C      -0.021908     -0.390782      1.709940
  C      -0.959486     -0.960798      0.621670
  C      -1.941341      0.124716      0.143943
  C      -0.123750     -1.395589     -0.601658
  C      -1.713721     -2.259356      1.057240
  C      -2.473554     -2.439841      2.398865
  C      -1.467660     -2.476059      3.567584
  C      -3.515963     -1.324252      2.575185
  C      -6.923410     -2.474098      0.676051
  C      -6.972492     -3.551190      1.759612
  C      -8.334935     -3.773214      2.449634
  C      -8.838187     -2.468580      3.092485
  C      -9.384593     -4.205667      1.407092
  C      -8.266950     -4.944961      3.473338
  C      -7.164139     -5.090295      4.567488
  C      -7.648564     -6.179177      5.554506
  C      -7.030724     -3.806141      5.378608
  C      -0.489835     -2.715029      9.898281
  C      -1.104086     -3.356965      8.653500
  C      -0.433747     -4.660202      8.147251
  C      -0.485232     -5.751502      9.225988
  C       1.045607     -4.372200      7.824367
  C      -1.075133     -5.100349      6.798047
  C      -2.457243     -5.805207      6.651403
  C      -3.588221     -5.105176      7.409641
  C      -2.435004     -7.269568      7.154659
  H       0.353783      1.597220      0.861955
  H       1.492946      1.106244      2.125513
  H       1.626506      0.410453      0.501166
  H       0.588976     -1.214239      2.112846
  H      -0.637536     -0.023295      2.546085
  H      -2.659766     -0.290086     -0.579577
  H      -2.512273      0.567724      0.969756
  H      -1.399230      0.935633     -0.361751
  H       0.673148     -2.095786     -0.307619
  H       0.343049     -0.534109     -1.096977
  H      -0.759951     -1.901628     -1.344745
  H      -2.434161     -2.414815      0.240788
  H      -0.986129     -3.087511      0.993239
  H      -1.117044     -1.480396      3.860370
  H      -0.596630     -3.087029      3.285906
  H      -1.910683     -2.950533      4.449231
  H      -4.181345     -1.540858      3.415200
  H      -3.040967     -0.350937      2.766693
  H      -4.131939     -1.238285      1.667664
  H      -5.910104     -2.416650      0.250141
  H      -7.617664     -2.677563     -0.152147
  H      -7.161569     -1.478402      1.076345
  H      -6.220843     -3.313227      2.526690
  H      -6.652878     -4.513946      1.326546
  H      -9.110999     -1.738094      2.317085
  H      -9.737332     -2.658321      3.698198
  H      -8.088243     -1.998277      3.739726
  H     -10.339479     -4.449338      1.897765
  H      -9.050006     -5.099166      0.857202
  H      -9.581942     -3.408408      0.676119
  H      -8.271798     -5.878622      2.886215
  H      -9.232649     -4.944086      4.008126
  H      -6.860384     -6.398644      6.289489
  H      -7.923761     -7.117319      5.052531
  H      -8.534937     -5.820152      6.096183
  H      -8.023539     -3.504899      5.741250
  H      -6.383736     -3.964218      6.250403
  H      -6.614001     -2.981786      4.793226
  H      -0.499786     -3.398514     10.760625
  H       0.549572     -2.396768      9.735418
  H      -1.064121     -1.822113     10.185548
  H      -1.087405     -2.627717      7.824578
  H      -2.164514     -3.556759      8.855689
  H      -0.097361     -6.706662      8.841636
  H      -1.508907     -5.919983      9.589492
  H       0.132163     -5.471402     10.092013
  H       1.544063     -5.280630      7.452964
  H       1.594652     -4.031928      8.714072
  H       1.136485     -3.594893      7.048867
  H      -0.347372     -5.760940      6.295660
  H      -1.136470     -4.192774      6.174280
  H      -3.487555     -5.284578      8.488934
  H      -3.606942     -4.025870      7.242959
  H      -4.555487     -5.521732      7.087219
  H      -3.293322     -7.812124      6.728629
  H      -1.514600     -7.807974      6.889664
  H      -2.523211     -7.304774      8.247489
  N      -4.189625     -3.132160      5.172083
  N      -4.238805     -2.186219      5.827404
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024403721440
  N      -3.174430     -3.779047      2.445182
  C      -3.371615     -4.541372      1.210361
  C      -2.923286     -5.969736      1.466409
  N      -3.642534     -6.479109      2.654332
  C      -4.974111     -7.001926      2.283095
  C      -5.902742     -6.858972      3.463816
  N      -5.848655     -5.487345      3.983962
  Mo     -3.997955     -4.704760      4.046753
  N      -2.783128     -5.812340      5.190554
  C      -1.946984     -6.709893      4.378723
  C      -2.836103     -7.468209      3.411516
  H      -1.396031     -7.438836      4.990728
  H      -1.180200     -6.142199      3.816533
  H      -3.524576     -8.105012      3.983293
  H      -2.261624     -8.106908      2.716277
  H      -6.917105     -7.123878      3.122777
  H      -5.639832     -7.594328      4.249971
  H      -5.351264     -6.390510      1.451887
  H      -4.897341     -8.049381      1.937361
  H      -2.789450     -4.159489      0.364173
  H      -4.429991     -4.524159      0.886195
  H      -1.848717     -5.965788      1.693713
  H      -3.098942     -6.634381      0.599874
  C       0.889177      0.781464      1.273883
  C      -0.027062     -0.359356      1.721724
  C      -0.950201     -0.953399      0.631734
  C      -1.944850      0.112608      0.138601
  C      -0.099226     -1.387104     -0.582715
  C      -1.691162     -2.258799      1.072431
  C      -2.462649     -2.437290      2.408825
  C      -1.466517     -2.459621      3.585144
  C      -3.512734     -1.327982      2.572002
  C      -6.956938     -2.508033      0.627834
  C      -6.990645     -3.566033      1.732018
  C      -8.344434     -3.778762      2.440304
  C      -8.842113     -2.465220      3.068036
  C      -9.404144     -4.226940      1.414804
  C      -8.268261     -4.935708      3.480357
  C      -7.161169     -5.067245      4.572766
  C      -7.645454     -6.144147      5.574419
  C      -7.026253     -3.774753      5.369249
  C      -0.480102     -2.728656      9.894101
  C      -1.093476     -3.367992      8.647363
  C      -0.427285     -4.673969      8.142811
  C      -0.481575     -5.763048      9.223044
  C       1.052551     -4.391664      7.817538
  C      -1.071198     -5.114659      6.795062
  C      -2.453526     -5.817826      6.652114
  C      -3.582285     -5.117167      7.414002
  C      -2.432868     -7.281247      7.156574
  H       0.320308      1.625241      0.857308
  H       1.461783      1.165598      2.131558
  H       1.615478      0.456443      0.513542
  H       0.593859     -1.170131      2.134928
  H      -0.652538      0.007903      2.552002
  H      -2.651412     -0.318119     -0.588157
  H      -2.529781      0.548971      0.958352
  H      -1.412602      0.929098     -0.368438
  H       0.708764     -2.069259     -0.275846
  H       0.354939     -0.524010     -1.085948
  H      -0.722193     -1.913283     -1.323482
  H      -2.399006     -2.430359      0.248435
  H      -0.953127     -3.078611      1.024133
  H      -1.116370     -1.459341      3.861986
  H      -0.593552     -3.074467      3.319421
  H      -1.914929     -2.916877      4.473389
  H      -4.181688     -1.547850      3.406495
  H      -3.046090     -0.351801      2.765369
  H      -4.122135     -1.247643      1.661634
  H      -5.949693     -2.454551      0.189311
  H      -7.660793     -2.729471     -0.187520
  H      -7.192629     -1.505790      1.011886
  H      -6.231531     -3.313915      2.487842
  H      -6.676113     -4.536137      1.313536
  H      -9.118617     -1.744358      2.285153
  H      -9.738160     -2.646642      3.680495
  H      -8.088181     -1.987874      3.705013
  H     -10.352810     -4.466963      1.918422
  H      -9.073232     -5.126293      0.872714
  H      -9.611877     -3.439349      0.676099
  H      -8.275798     -5.877429      2.906531
  H      -9.231227     -4.929123      4.019051
  H      -6.856811     -6.351521      6.312777
  H      -7.916616     -7.088831      5.083066
  H      -8.533359     -5.780983      6.110742
  H      -8.017425     -3.463706      5.727132
  H      -6.381114     -3.927296      6.243725
  H      -6.603243     -2.961107      4.774676
  H      -0.495070     -3.412337     10.755882
  H       0.560794     -2.413942      9.734481
  H      -1.051711     -1.833723     10.179937
  H      -1.071676     -2.638874      7.818747
  H      -2.155329     -3.563402      8.847004
  H      -0.101131     -6.721181      8.838669
  H      -1.504963     -5.924383      9.590206
  H       0.140199     -5.485025     10.086353
  H       1.548923     -5.304040      7.453163
  H       1.602347     -4.045289      8.704120
  H       1.144575     -3.621217      7.035764
  H      -0.344907     -5.776994      6.293181
  H      -1.132299     -4.208757      6.169374
  H      -3.482406     -5.299498      8.492378
  H      -3.595285     -4.038569      7.250204
  H      -4.550889     -5.527623      7.090745
  H      -3.295605     -7.821398      6.737314
  H      -1.516006     -7.822889      6.886386
  H      -2.513864     -7.314368      8.249801
  N      -4.170184     -3.133023      5.177165
  N      -4.218156     -2.186680      5.829963
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024539299006
  N      -3.157931     -3.794091      2.451807
  C      -3.362337     -4.552315      1.215173
  C      -2.925286     -5.984613      1.467496
  N      -3.646756     -6.492406      2.654982
  C      -4.983090     -7.005514      2.285378
  C      -5.909105     -6.860149      3.468258
  N      -5.850424     -5.488211      3.987365
  Mo     -3.993847     -4.719450      4.046627
  N      -2.785390     -5.830887      5.191549
  C      -1.952926     -6.732945      4.379959
  C      -2.845391     -7.486366      3.412141
  H      -1.408258     -7.464792      4.993644
  H      -1.182209     -6.170285      3.818526
  H      -3.536920     -8.119331      3.984050
  H      -2.275209     -8.127742      2.716256
  H      -6.924470     -7.122706      3.129597
  H      -5.645388     -7.596228      4.253314
  H      -5.358140     -6.389107      1.457096
  H      -4.915229     -8.052648      1.936569
  H      -2.774232     -4.174924      0.371124
  H      -4.419099     -4.524656      0.887816
  H      -1.850413     -5.987127      1.693344
  H      -3.105515     -6.645483      0.599415
  C       0.861222      0.812360      1.265095
  C      -0.041373     -0.337054      1.721290
  C      -0.953404     -0.952541      0.633276
  C      -1.958776      0.096795      0.126253
  C      -0.092128     -1.385829     -0.573072
  C      -1.680979     -2.265029      1.080622
  C      -2.462207     -2.444313      2.412569
  C      -1.474479     -2.447989      3.595468
  C      -3.524689     -1.345041      2.563660
  C      -6.928577     -2.491416      0.647062
  C      -6.970382     -3.548951      1.749224
  C      -8.332590     -3.764931      2.442131
  C      -8.840491     -2.452717      3.066646
  C      -9.379710     -4.215266      1.403414
  C      -8.265755     -4.922056      3.481823
  C      -7.159937     -5.060412      4.574926
  C      -7.650672     -6.137109      5.575135
  C      -7.018516     -3.770178      5.373288
  C      -0.488464     -2.724847      9.880197
  C      -1.098001     -3.369794      8.634120
  C      -0.427736     -4.675875      8.134672
  C      -0.478067     -5.761113      9.219133
  C       1.051473     -4.390939      7.806374
  C      -1.072729     -5.123777      6.789658
  C      -2.453000     -5.830825      6.652499
  C      -3.582538     -5.130925      7.413657
  C      -2.428096     -7.292260      7.162369
  H       0.281436      1.642927      0.837095
  H       1.423989      1.213474      2.121159
  H       1.594827      0.490227      0.512048
  H       0.587556     -1.136469      2.145356
  H      -0.673687      0.031099      2.544634
  H      -2.656300     -0.349951     -0.599828
  H      -2.553217      0.529844      0.940035
  H      -1.436105      0.917232     -0.385711
  H       0.722069     -2.056494     -0.257117
  H       0.354301     -0.521523     -1.082371
  H      -0.706514     -1.924540     -1.311398
  H      -2.378399     -2.451227      0.250466
  H      -0.932705     -3.076343      1.046323
  H      -1.129285     -1.440981      3.855187
  H      -0.596969     -3.063336      3.347632
  H      -1.929194     -2.885694      4.490547
  H      -4.191010     -1.568497      3.401486
  H      -3.066144     -0.363144      2.750824
  H      -4.135879     -1.275356      1.652687
  H      -5.915307     -2.431568      0.221434
  H      -7.621138     -2.718403     -0.177115
  H      -7.176861     -1.490402      1.029262
  H      -6.221126     -3.295166      2.514622
  H      -6.647964     -4.518575      1.332932
  H      -9.108275     -1.730807      2.281527
  H      -9.744725     -2.637148      3.667823
  H      -8.094589     -1.975047      3.714642
  H     -10.334661     -4.457988      1.895678
  H      -9.039891     -5.113809      0.864345
  H      -9.580685     -3.428178      0.663056
  H      -8.277404     -5.863148      2.907089
  H      -9.230010     -4.912241      4.019246
  H      -6.862118     -6.346123      6.313183
  H      -7.922322     -7.079807      5.080681
  H      -8.538284     -5.773837      6.111694
  H      -8.007674     -3.450065      5.728713
  H      -6.377612     -3.930592      6.249319
  H      -6.585507     -2.961178      4.779498
  H      -0.505716     -3.405227     10.744348
  H       0.553007     -2.409862      9.722474
  H      -1.061160     -1.828747     10.160549
  H      -1.076508     -2.642964      7.803702
  H      -2.160269     -3.567532      8.832908
  H      -0.096895     -6.720322      8.837698
  H      -1.500947     -5.922697      9.588982
  H       0.144782     -5.478026     10.080049
  H       1.550561     -5.305019      7.449271
  H       1.600895     -4.035139      8.689145
  H       1.140150     -3.626662      7.018013
  H      -0.344903     -5.786422      6.290273
  H      -1.136466     -4.221273      6.159712
  H      -3.479286     -5.306997      8.492845
  H      -3.597536     -4.052590      7.244183
  H      -4.551477     -5.545451      7.095087
  H      -3.292669     -7.834909      6.751278
  H      -1.512383     -7.834493      6.890292
  H      -2.502665     -7.320786      8.255640
  N      -4.160448     -3.147688      5.179159
  N      -4.207704     -2.203518      5.834415
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024648733947
  N      -3.146824     -3.795293      2.461664
  C      -3.362098     -4.545923      1.221274
  C      -2.929299     -5.981225      1.463290
  N      -3.648716     -6.493771      2.650963
  C      -4.988025     -7.001504      2.281314
  C      -5.914046     -6.858023      3.465244
  N      -5.853073     -5.485142      3.987283
  Mo     -3.990563     -4.728473      4.049232
  N      -2.784561     -5.844684      5.190026
  C      -1.952502     -6.744727      4.374048
  C      -2.846381     -7.491713      3.401919
  H      -1.410759     -7.480299      4.984925
  H      -1.179979     -6.181682      3.815512
  H      -3.537804     -8.127268      3.971447
  H      -2.278561     -8.129415      2.701319
  H      -6.928889     -7.121032      3.127115
  H      -5.649341     -7.596580      4.247285
  H      -5.362300     -6.379009      1.457208
  H      -4.924679     -8.046558      1.926266
  H      -2.775507     -4.166906      0.376425
  H      -4.419011     -4.512159      0.896803
  H      -1.853341     -5.986627      1.685158
  H      -3.113165     -6.636004      0.591841
  C       0.879115      0.802173      1.262348
  C      -0.023062     -0.345437      1.722846
  C      -0.944605     -0.955387      0.640565
  C      -1.949654      0.098079      0.140108
  C      -0.093656     -1.392235     -0.571639
  C      -1.673840     -2.265811      1.090427
  C      -2.460512     -2.442204      2.419892
  C      -1.479362     -2.431400      3.606209
  C      -3.528934     -1.346836      2.563688
  C      -6.931690     -2.493721      0.648626
  C      -6.972964     -3.548579      1.752867
  C      -8.336285     -3.764574      2.444781
  C      -8.846228     -2.452418      3.068492
  C      -9.381606     -4.218111      1.405055
  C      -8.269063     -4.918144      3.487538
  C      -7.159610     -5.054328      4.576486
  C      -7.647780     -6.128549      5.580358
  C      -7.015755     -3.760960      5.370086
  C      -0.508063     -2.708748      9.865674
  C      -1.111471     -3.362659      8.621052
  C      -0.433205     -4.667030      8.129082
  C      -0.476279     -5.746633      9.219140
  C       1.044027     -4.374108      7.800137
  C      -1.075201     -5.126077      6.786007
  C      -2.448727     -5.846868      6.650366
  C      -3.584858     -5.164179      7.417406
  C      -2.405906     -7.310569      7.154073
  H       0.297259      1.634159      0.840509
  H       1.448270      1.200076      2.115226
  H       1.606483      0.480057      0.503410
  H       0.606196     -1.147535      2.141774
  H      -0.647718      0.024001      2.550993
  H      -2.654505     -0.348606     -0.578583
  H      -2.535590      0.534573      0.958061
  H      -1.429164      0.915685     -0.378941
  H       0.715155     -2.073403     -0.264084
  H       0.358886     -0.530188     -1.079960
  H      -0.718738     -1.919863     -1.308473
  H      -2.368777     -2.452184      0.257976
  H      -0.926498     -3.078241      1.060565
  H      -1.139415     -1.418705      3.852634
  H      -0.597613     -3.046551      3.373426
  H      -1.940580     -2.852883      4.504684
  H      -4.190639     -1.568239      3.406412
  H      -3.072360     -0.362995      2.742477
  H      -4.143626     -1.283477      1.654862
  H      -5.917711     -2.430282      0.225023
  H      -7.620441     -2.726034     -0.176836
  H      -7.186265     -1.493369      1.028542
  H      -6.224978     -3.293775      2.518325
  H      -6.650069     -4.518219      1.337315
  H      -9.113470     -1.730474      2.283188
  H      -9.751049     -2.637578      3.668470
  H      -8.101534     -1.974994      3.717695
  H     -10.337362     -4.460671      1.896115
  H      -9.039611     -5.117761      0.869277
  H      -9.581930     -3.433286      0.662164
  H      -8.285193     -5.861323      2.915821
  H      -9.231152     -4.904402      4.029515
  H      -6.854998     -6.335142      6.314849
  H      -7.920450     -7.072129      5.087904
  H      -8.533501     -5.764823      6.120172
  H      -8.004536     -3.440188      5.727844
  H      -6.370402     -3.918543      6.244119
  H      -6.585739     -2.953979      4.770318
  H      -0.529582     -3.382958     10.734320
  H       0.534087     -2.394486      9.710976
  H      -1.082033     -1.810618     10.136442
  H      -1.091963     -2.639564      7.787806
  H      -2.172940     -3.565329      8.818659
  H      -0.089274     -6.705190      8.842827
  H      -1.497886     -5.912669      9.590010
  H       0.144814     -5.454303     10.078446
  H       1.549305     -5.287704      7.450949
  H       1.590425     -4.006925      8.679964
  H       1.127657     -3.615852      7.005686
  H      -0.340614     -5.783376      6.288516
  H      -1.146635     -4.226055      6.153197
  H      -3.478524     -5.346481      8.494837
  H      -3.610249     -4.084653      7.256191
  H      -4.550103     -5.585103      7.097560
  H      -3.269721     -7.858915      6.749928
  H      -1.487900     -7.844367      6.872315
  H      -2.469788     -7.344029      8.247758
  N      -4.159480     -3.160950      5.187821
  N      -4.204810     -2.223015      5.853454
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024719575323
  N      -3.143377     -3.798471      2.467221
  C      -3.362626     -4.546351      1.225072
  C      -2.930281     -5.982358      1.462469
  N      -3.650297     -6.498218      2.649535
  C      -4.990678     -7.003941      2.278741
  C      -5.917819     -6.859822      3.464045
  N      -5.855316     -5.485267      3.987223
  Mo     -3.989178     -4.737026      4.050891
  N      -2.787659     -5.858462      5.190071
  C      -1.954682     -6.756975      4.372264
  C      -2.848353     -7.499088      3.395826
  H      -1.415182     -7.495774      4.980766
  H      -1.180110     -6.193596      3.816535
  H      -3.540509     -8.137462      3.962289
  H      -2.280713     -8.133824      2.692365
  H      -6.932448     -7.124581      3.127165
  H      -5.651924     -7.599638      4.244650
  H      -5.364029     -6.379111      1.455523
  H      -4.928612     -8.048078      1.921389
  H      -2.778610     -4.165430      0.379192
  H      -4.419993     -4.512334      0.902311
  H      -1.853952     -5.988321      1.684169
  H      -3.113611     -6.634536      0.589050
  C       0.895919      0.788549      1.271712
  C      -0.011887     -0.354653      1.731999
  C      -0.939043     -0.957107      0.652290
  C      -1.939407      0.102977      0.154662
  C      -0.095093     -1.396802     -0.562460
  C      -1.671953     -2.265671      1.101603
  C      -2.462853     -2.443799      2.428258
  C      -1.486918     -2.425876      3.619003
  C      -3.536261     -1.351308      2.569817
  C      -6.934842     -2.492211      0.645507
  C      -6.975127     -3.546020      1.751698
  C      -8.338255     -3.762508      2.443847
  C      -8.849594     -2.450379      3.066738
  C      -9.382800     -4.216277      1.403913
  C      -8.271416     -4.915415      3.487811
  C      -7.161243     -5.052435      4.576339
  C      -7.650178     -6.124574      5.581402
  C      -7.015202     -3.758196      5.368903
  C      -0.523224     -2.699800      9.851113
  C      -1.122397     -3.360775      8.608076
  C      -0.431722     -4.658420      8.115357
  C      -0.458521     -5.737210      9.207668
  C       1.041187     -4.350888      7.778951
  C      -1.076079     -5.125908      6.776299
  C      -2.446328     -5.854359      6.649194
  C      -3.582366     -5.174015      7.416861
  C      -2.392145     -7.314252      7.161955
  H       0.318304      1.624669      0.852548
  H       1.468742      1.181431      2.123923
  H       1.619618      0.464059      0.511225
  H       0.612730     -1.161204      2.149542
  H      -0.632063      0.017446      2.561068
  H      -2.651076     -0.342403     -0.557553
  H      -2.516956      0.547977      0.973710
  H      -1.416661      0.915155     -0.370699
  H       0.705011     -2.090484     -0.260821
  H       0.367265     -0.536499     -1.065776
  H      -0.728129     -1.911024     -1.301507
  H      -2.366295     -2.449581      0.267907
  H      -0.925827     -3.079476      1.072639
  H      -1.150122     -1.410606      3.859208
  H      -0.602975     -3.042204      3.397147
  H      -1.955636     -2.836940      4.518306
  H      -4.198054     -1.574472      3.412569
  H      -3.081458     -0.367333      2.748502
  H      -4.150172     -1.288329      1.659811
  H      -5.921307     -2.427601      0.221778
  H      -7.622017     -2.725927     -0.180552
  H      -7.191642     -1.492300      1.024689
  H      -6.226922     -3.290226      2.515925
  H      -6.652140     -4.515310      1.336047
  H      -9.120421     -1.730073      2.281057
  H      -9.752125     -2.636192      3.669089
  H      -8.104669     -1.971226      3.713330
  H     -10.339056     -4.456426      1.894472
  H      -9.041119     -5.117671      0.871313
  H      -9.581160     -3.432964      0.658593
  H      -8.290422     -5.859328      2.917302
  H      -9.232604     -4.898707      4.031633
  H      -6.856030     -6.331992      6.314618
  H      -7.925548     -7.068109      5.090468
  H      -8.534643     -5.758778      6.122451
  H      -8.004395     -3.436591      5.723837
  H      -6.371766     -3.915071      6.243868
  H      -6.583712     -2.952139      4.769238
  H      -0.538606     -3.372908     10.721139
  H       0.516293     -2.377398      9.694689
  H      -1.104315     -1.805484     10.120598
  H      -1.112581     -2.637746      7.774234
  H      -2.181182     -3.574887      8.808424
  H      -0.061625     -6.691743      8.831403
  H      -1.477116     -5.914464      9.582757
  H       0.162293     -5.436302     10.064420
  H       1.553831     -5.259909      7.428101
  H       1.588470     -3.977617      8.655974
  H       1.113403     -3.592215      6.983179
  H      -0.339771     -5.780615      6.277767
  H      -1.155275     -4.228440      6.140621
  H      -3.470838     -5.350467      8.495839
  H      -3.613409     -4.095455      7.251636
  H      -4.547099     -5.602135      7.101728
  H      -3.257683     -7.869710      6.769533
  H      -1.474274     -7.845480      6.876035
  H      -2.445453     -7.340633      8.256838
  N      -4.163176     -3.172845      5.191254
  N      -4.211910     -2.234268      5.855329
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024776247446
  N      -3.141580     -3.802444      2.472382
  C      -3.364250     -4.547863      1.229121
  C      -2.932792     -5.984447      1.463315
  N      -3.653084     -6.502314      2.649281
  C      -4.994144     -7.005313      2.277421
  C      -5.920847     -6.859048      3.463702
  N      -5.855444     -5.484094      3.987145
  Mo     -3.986823     -4.743979      4.054339
  N      -2.789054     -5.872850      5.190248
  C      -1.957186     -6.769995      4.370312
  C      -2.852492     -7.506730      3.391059
  H      -1.419883     -7.513105      4.976065
  H      -1.180569     -6.206785      3.816859
  H      -3.545493     -8.146750      3.955053
  H      -2.285398     -8.139957      2.685452
  H      -6.936247     -7.123646      3.128504
  H      -5.654413     -7.599506      4.243710
  H      -5.366103     -6.379428      1.454168
  H      -4.933458     -8.049372      1.919751
  H      -2.782206     -4.166014      0.382537
  H      -4.422548     -4.513005      0.908339
  H      -1.856436     -5.992559      1.685047
  H      -3.116914     -6.634901      0.588579
  C       0.906112      0.775881      1.276890
  C      -0.006393     -0.363717      1.737040
  C      -0.938124     -0.960800      0.659770
  C      -1.936550      0.103846      0.167130
  C      -0.100714     -1.400572     -0.558810
  C      -1.672615     -2.268021      1.109683
  C      -2.466688     -2.445764      2.433787
  C      -1.494754     -2.419247      3.628182
  C      -3.543516     -1.355464      2.568224
  C      -6.926332     -2.490401      0.645126
  C      -6.970575     -3.543556      1.752675
  C      -8.333916     -3.756229      2.444167
  C      -8.841454     -2.442602      3.066591
  C      -9.379580     -4.206213      1.404573
  C      -8.270449     -4.910029      3.487821
  C      -7.161208     -5.050302      4.576913
  C      -7.651825     -6.122161      5.580783
  C      -7.012199     -3.757146      5.371270
  C      -0.540162     -2.688788      9.841454
  C      -1.136831     -3.356083      8.600690
  C      -0.435168     -4.647246      8.106472
  C      -0.444362     -5.724431      9.201019
  C       1.032631     -4.324477      7.762682
  C      -1.080094     -5.123234      6.770654
  C      -2.443452     -5.866395      6.647953
  C      -3.585678     -5.198922      7.418322
  C      -2.370703     -7.325629      7.160100
  H       0.332593      1.615763      0.859195
  H       1.481974      1.164808      2.128633
  H       1.627323      0.449266      0.515429
  H       0.614526     -1.173660      2.153741
  H      -0.623662      0.010276      2.566976
  H      -2.655291     -0.340021     -0.538518
  H      -2.505611      0.556026      0.988385
  H      -1.412829      0.911712     -0.363617
  H       0.693429     -2.103235     -0.262834
  H       0.368038     -0.540707     -1.057231
  H      -0.739497     -1.904567     -1.299955
  H      -2.366516     -2.452474      0.275882
  H      -0.926585     -3.081860      1.082824
  H      -1.157386     -1.402390      3.860090
  H      -0.611610     -3.039872      3.415321
  H      -1.969164     -2.819703      4.529398
  H      -4.210260     -1.578203      3.406181
  H      -3.091691     -0.370186      2.747712
  H      -4.150237     -1.295646      1.653481
  H      -5.912612     -2.429035      0.222110
  H      -7.612509     -2.721654     -0.182086
  H      -7.180700     -1.490039      1.023619
  H      -6.221973     -3.288430      2.516279
  H      -6.649580     -4.513355      1.337929
  H      -9.113183     -1.722940      2.280595
  H      -9.742478     -2.625837      3.671347
  H      -8.094395     -1.964305      3.710645
  H     -10.336579     -4.441480      1.895308
  H      -9.041611     -5.109918      0.873906
  H      -9.574172     -3.423123      0.657865
  H      -8.291749     -5.853674      2.917319
  H      -9.231417     -4.890151      4.031365
  H      -6.858587     -6.331922      6.313880
  H      -7.929483     -7.065122      5.090166
  H      -8.535614     -5.755014      6.121723
  H      -8.001759     -3.434629      5.723558
  H      -6.371884     -3.915767      6.247431
  H      -6.577744     -2.950430      4.774301
  H      -0.548143     -3.360861     10.712466
  H       0.496296     -2.358506      9.681950
  H      -1.127822     -1.798803     10.110970
  H      -1.136417     -2.633481      7.766274
  H      -2.192545     -3.580055      8.804336
  H      -0.036372     -6.674347      8.824938
  H      -1.459057     -5.913862      9.580439
  H       0.175758     -5.414073     10.054854
  H       1.552719     -5.227814      7.408209
  H       1.580600     -3.946833      8.637586
  H       1.093155     -3.564111      6.967510
  H      -0.339167     -5.770651      6.269114
  H      -1.171180     -4.226946      6.134545
  H      -3.471668     -5.377165      8.496517
  H      -3.628707     -4.120063      7.257265
  H      -4.545708     -5.636015      7.102590
  H      -3.232055     -7.890564      6.771903
  H      -1.448192     -7.846542      6.869867
  H      -2.418509     -7.352674      8.255182
  N      -4.161910     -3.182581      5.198175
  N      -4.211809     -2.243916      5.863086
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024842046185
  N      -3.141220     -3.806750      2.483143
  C      -3.369298     -4.546677      1.237865
  C      -2.937842     -5.984523      1.464629
  N      -3.657474     -6.507507      2.648114
  C      -4.999696     -7.005587      2.274722
  C      -5.925294     -6.856827      3.460914
  N      -5.856718     -5.482779      3.985292
  Mo     -3.984161     -4.755712      4.061996
  N      -2.790920     -5.896305      5.191503
  C      -1.960536     -6.788309      4.365590
  C      -2.858243     -7.517868      3.382853
  H      -1.423062     -7.536695      4.965321
  H      -1.184013     -6.222113      3.814734
  H      -3.551348     -8.160895      3.943248
  H      -2.291338     -8.147901      2.673770
  H      -6.941858     -7.119468      3.126450
  H      -5.659660     -7.598113      4.240773
  H      -5.369452     -6.378442      1.451393
  H      -4.941327     -8.049836      1.917131
  H      -2.792758     -4.160726      0.389594
  H      -4.429934     -4.510970      0.923448
  H      -1.861524     -5.996203      1.685926
  H      -3.124092     -6.631127      0.587162
  C       0.937064      0.743118      1.281500
  C       0.013887     -0.386946      1.743672
  C      -0.933083     -0.969589      0.672237
  C      -1.925328      0.107537      0.194145
  C      -0.112089     -1.410682     -0.557250
  C      -1.674537     -2.271951      1.122987
  C      -2.468494     -2.449584      2.446779
  C      -1.498428     -2.419975      3.641958
  C      -3.545672     -1.359785      2.581660
  C      -6.924849     -2.479789      0.646922
  C      -6.970116     -3.534582      1.753528
  C      -8.333618     -3.749575      2.442398
  C      -8.840520     -2.437627      3.068520
  C      -9.378955     -4.196303      1.401635
  C      -8.270370     -4.906865      3.482493
  C      -7.163578     -5.048030      4.573777
  C      -7.657310     -6.118290      5.577180
  C      -7.014012     -3.754149      5.367814
  C      -0.576542     -2.673972      9.831673
  C      -1.166554     -3.349801      8.592530
  C      -0.440564     -4.624098      8.089315
  C      -0.412725     -5.702009      9.183119
  C       1.015638     -4.266514      7.730900
  C      -1.086719     -5.112999      6.759313
  C      -2.436033     -5.883468      6.646668
  C      -3.588198     -5.237565      7.421973
  C      -2.329524     -7.338793      7.162284
  H       0.371946      1.592596      0.871237
  H       1.524573      1.121199      2.130496
  H       1.648929      0.411051      0.513121
  H       0.627806     -1.205599      2.153750
  H      -0.593503     -0.008914      2.579625
  H      -2.662258     -0.327870     -0.497682
  H      -2.473492      0.572800      1.022784
  H      -1.398155      0.905841     -0.347012
  H       0.672149     -2.129309     -0.273640
  H       0.367332     -0.553145     -1.049093
  H      -0.763740     -1.896622     -1.299764
  H      -2.371756     -2.452250      0.291514
  H      -0.932600     -3.089431      1.093750
  H      -1.154618     -1.403904      3.865650
  H      -0.620561     -3.050054      3.435306
  H      -1.978349     -2.808398      4.544612
  H      -4.213610     -1.581772      3.418374
  H      -3.094317     -0.374505      2.761082
  H      -4.149903     -1.300579      1.665299
  H      -5.909767     -2.415847      0.227341
  H      -7.607129     -2.711123     -0.183488
  H      -7.182779     -1.480504      1.025185
  H      -6.222654     -3.278148      2.517953
  H      -6.646512     -4.503295      1.338788
  H      -9.112423     -1.715962      2.284477
  H      -9.741401     -2.622095      3.673254
  H      -8.093001     -1.961188      3.713730
  H     -10.336047     -4.432195      1.891901
  H      -9.041405     -5.099222      0.869200
  H      -9.572634     -3.411262      0.656728
  H      -8.288799     -5.849080      2.909782
  H      -9.232164     -4.888666      4.024161
  H      -6.867305     -6.329830      6.312762
  H      -7.936386     -7.061648      5.087849
  H      -8.541749     -5.748856      6.115306
  H      -8.005208     -3.430534      5.714873
  H      -6.378516     -3.912672      6.247416
  H      -6.575535     -2.947160      4.773384
  H      -0.569374     -3.347133     10.701847
  H       0.453359     -2.325783      9.668152
  H      -1.178629     -1.794863     10.104768
  H      -1.186474     -2.624751      7.760345
  H      -2.215814     -3.596563      8.801725
  H       0.018345     -6.640314      8.803178
  H      -1.418772     -5.918896      9.570637
  H       0.205477     -5.375465     10.032074
  H       1.552596     -5.155750      7.366092
  H       1.564387     -3.881113      8.602023
  H       1.050087     -3.500944      6.939329
  H      -0.338087     -5.745764      6.250607
  H      -1.201590     -4.218672      6.124453
  H      -3.465766     -5.412660      8.500167
  H      -3.655601     -4.159318      7.261015
  H      -4.540148     -5.695692      7.109881
  H      -3.182529     -7.923067      6.783923
  H      -1.399088     -7.840981      6.865237
  H      -2.366754     -7.362370      8.257654
  N      -4.160975     -3.199891      5.212773
  N      -4.209297     -2.261406      5.878492
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024919726640
  N      -3.142152     -3.816040      2.490194
  C      -3.374075     -4.551150      1.242875
  C      -2.946074     -5.990645      1.463970
  N      -3.667095     -6.517077      2.644687
  C      -5.012397     -7.008415      2.273149
  C      -5.933414     -6.854516      3.462378
  N      -5.859298     -5.481062      3.985038
  Mo     -3.982891     -4.769501      4.066577
  N      -2.796784     -5.926072      5.190130
  C      -1.969818     -6.814189      4.357936
  C      -2.871613     -7.535095      3.372607
  H      -1.433618     -7.568609      4.951477
  H      -1.192490     -6.246668      3.809400
  H      -3.566115     -8.178922      3.929893
  H      -2.306544     -8.163493      2.660431
  H      -6.952388     -7.113675      3.131960
  H      -5.667502     -7.595374      4.242724
  H      -5.381082     -6.381875      1.449110
  H      -4.959047     -8.053826      1.918189
  H      -2.800449     -4.162777      0.393927
  H      -4.436240     -4.512482      0.933453
  H      -1.870195     -6.007517      1.686188
  H      -3.134530     -6.633500      0.584013
  C       0.962128      0.714810      1.297761
  C       0.030680     -0.408785      1.758761
  C      -0.923852     -0.981902      0.688569
  C      -1.911338      0.103756      0.220190
  C      -0.110469     -1.421946     -0.546371
  C      -1.670290     -2.281590      1.137347
  C      -2.468267     -2.458932      2.458612
  C      -1.501652     -2.430128      3.657375
  C      -3.544352     -1.368464      2.591630
  C      -6.915049     -2.471492      0.650904
  C      -6.965661     -3.526502      1.756972
  C      -8.329823     -3.737226      2.444497
  C      -8.830836     -2.424182      3.072689
  C      -9.377277     -4.177631      1.403431
  C      -8.270563     -4.897585      3.481629
  C      -7.165618     -5.042422      4.574189
  C      -7.663629     -6.110458      5.577525
  C      -7.011529     -3.749473      5.368649
  C      -0.629120     -2.659571      9.820737
  C      -1.212925     -3.346250      8.584842
  C      -0.451056     -4.591895      8.062136
  C      -0.363992     -5.672977      9.150377
  C       0.985019     -4.179297      7.680125
  C      -1.100936     -5.096455      6.740596
  C      -2.429305     -5.904623      6.642207
  C      -3.593569     -5.290063      7.426889
  C      -2.276367     -7.354425      7.160033
  H       0.404543      1.570580      0.889742
  H       1.554607      1.086094      2.146499
  H       1.670495      0.378957      0.527598
  H       0.638686     -1.233197      2.166347
  H      -0.572965     -0.028315      2.596475
  H      -2.663390     -0.325004     -0.459184
  H      -2.442124      0.580329      1.053920
  H      -1.381609      0.893871     -0.330483
  H       0.667870     -2.149014     -0.268074
  H       0.375659     -0.564942     -1.032537
  H      -0.766842     -1.897945     -1.291480
  H      -2.366607     -2.460071      0.305124
  H      -0.930615     -3.101180      1.109530
  H      -1.144987     -1.416840      3.871987
  H      -0.633299     -3.075492      3.458412
  H      -1.989558     -2.802471      4.562975
  H      -4.217160     -1.591442      3.424081
  H      -3.093769     -0.383581      2.775363
  H      -4.142786     -1.307315      1.671517
  H      -5.898430     -2.410181      0.234350
  H      -7.595468     -2.700654     -0.181737
  H      -7.171260     -1.471513      1.028030
  H      -6.218282     -3.271614      2.522062
  H      -6.643598     -4.495981      1.343204
  H      -9.100267     -1.700699      2.289526
  H      -9.732280     -2.605601      3.677890
  H      -8.080926     -1.951193      3.718026
  H     -10.335077     -4.410459      1.893928
  H      -9.044096     -5.080936      0.868836
  H      -9.567702     -3.390223      0.660351
  H      -8.288765     -5.838283      2.906913
  H      -9.233466     -4.879017      4.021023
  H      -6.877094     -6.325200      6.315654
  H      -7.945903     -7.053527      5.089200
  H      -8.547929     -5.737265      6.113220
  H      -8.002446     -3.420430      5.711597
  H      -6.381631     -3.911484      6.251372
  H      -6.565648     -2.944349      4.777055
  H      -0.592259     -3.336572     10.687255
  H       0.388275     -2.280470      9.647351
  H      -1.254113     -1.800303     10.105451
  H      -1.268090     -2.616532      7.758093
  H      -2.250667     -3.629172      8.805824
  H       0.098056     -6.592069      8.759405
  H      -1.354312     -5.931059      9.553595
  H       0.254740     -5.325594      9.990502
  H       1.547273     -5.044969      7.296815
  H       1.535863     -3.782654      8.544940
  H       0.976848     -3.405541      6.895760
  H      -0.342462     -5.707525      6.220018
  H      -1.250316     -4.205155      6.109394
  H      -3.459142     -5.462915      8.503964
  H      -3.692825     -4.214050      7.267896
  H      -4.534105     -5.774160      7.119850
  H      -3.115443     -7.965345      6.792792
  H      -1.334464     -7.829106      6.854340
  H      -2.301628     -7.374637      8.255562
  N      -4.155485     -3.219093      5.225349
  N      -4.199347     -2.282474      5.894608
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.024958737837
  N      -3.142749     -3.837890      2.508957
  C      -3.381852     -4.563863      1.257786
  C      -2.960123     -6.006565      1.467677
  N      -3.684099     -6.538442      2.643353
  C      -5.035093     -7.013850      2.270676
  C      -5.952459     -6.850454      3.459351
  N      -5.864299     -5.479055      3.982027
  Mo     -3.979660     -4.799146      4.082754
  N      -2.805469     -5.982576      5.195761
  C      -1.986953     -6.865719      4.351198
  C      -2.896940     -7.570247      3.361516
  H      -1.454567     -7.630953      4.934116
  H      -1.207425     -6.297771      3.805882
  H      -3.595499     -8.213011      3.914310
  H      -2.336706     -8.197444      2.644372
  H      -6.974899     -7.097246      3.129755
  H      -5.693962     -7.593518      4.240218
  H      -5.397020     -6.385119      1.445676
  H      -4.992722     -8.060526      1.917950
  H      -2.812350     -4.171108      0.408441
  H      -4.446140     -4.519015      0.956624
  H      -1.884844     -6.032185      1.690747
  H      -3.152649     -6.642033      0.583040
  C       0.992383      0.669875      1.314969
  C       0.051442     -0.444830      1.777756
  C      -0.915801     -1.006244      0.711467
  C      -1.898770      0.090541      0.260251
  C      -0.114833     -1.443367     -0.532476
  C      -1.666434     -2.303563      1.158871
  C      -2.464566     -2.481228      2.480415
  C      -1.497180     -2.458823      3.676811
  C      -3.537131     -1.388926      2.617141
  C      -6.890967     -2.451687      0.649403
  C      -6.951592     -3.506093      1.755330
  C      -8.316868     -3.704820      2.442583
  C      -8.803300     -2.388588      3.074946
  C      -9.369946     -4.131208      1.401350
  C      -8.268283     -4.870308      3.474570
  C      -7.168658     -5.027803      4.570621
  C      -7.680800     -6.091554      5.571223
  C      -7.002902     -3.738257      5.367468
  C      -0.729510     -2.649411      9.822603
  C      -1.305498     -3.355422      8.594212
  C      -0.472590     -4.531765      8.019036
  C      -0.256686     -5.619467      9.083875
  C       0.911037     -4.001762      7.587610
  C      -1.131142     -5.063133      6.714037
  C      -2.413495     -5.944932      6.642038
  C      -3.599492     -5.396591      7.446042
  C      -2.168063     -7.380456      7.161561
  H       0.444343      1.533063      0.908856
  H       1.592455      1.033810      2.161859
  H       1.695397      0.328097      0.542368
  H       0.652699     -1.276305      2.181480
  H      -0.546038     -0.060687      2.618201
  H      -2.675134     -0.328166     -0.397318
  H      -2.400895      0.582136      1.103049
  H      -1.368691      0.869419     -0.306329
  H       0.658701     -2.178565     -0.261765
  H       0.376655     -0.586196     -1.013276
  H      -0.777328     -1.909386     -1.278784
  H      -2.364193     -2.479224      0.327499
  H      -0.929802     -3.125958      1.129992
  H      -1.111797     -1.453061      3.875054
  H      -0.650046     -3.133412      3.484408
  H      -1.993797     -2.802829      4.588158
  H      -4.212042     -1.613642      3.448052
  H      -3.085575     -0.404974      2.805209
  H      -4.133464     -1.323038      1.695745
  H      -5.872695     -2.397953      0.235814
  H      -7.571129     -2.676136     -0.185042
  H      -7.140223     -1.449171      1.024483
  H      -6.202510     -3.256334      2.520899
  H      -6.636048     -4.478465      1.343489
  H      -9.065645     -1.660563      2.293635
  H      -9.706396     -2.561982      3.680591
  H      -8.047853     -1.924470      3.720749
  H     -10.329416     -4.356368      1.892431
  H      -9.047212     -5.035574      0.862069
  H      -9.553178     -3.338831      0.661882
  H      -8.288872     -5.807681      2.894938
  H      -9.233640     -4.848833      4.009103
  H      -6.902208     -6.315297      6.314968
  H      -7.970580     -7.032022      5.081941
  H      -8.564464     -5.709418      6.101648
  H      -7.991439     -3.395594      5.704329
  H      -6.382891     -3.910350      6.255372
  H      -6.541246     -2.938472      4.780930
  H      -0.621993     -3.334632     10.677143
  H       0.255594     -2.202344      9.624491
  H      -1.400654     -1.837189     10.140027
  H      -1.444357     -2.617002      7.784434
  H      -2.311610     -3.717897      8.845090
  H       0.263402     -6.491929      8.659170
  H      -1.205799     -5.964144      9.521509
  H       0.364853     -5.234786      9.905365
  H       1.521817     -4.812038      7.159018
  H       1.467274     -3.583386      8.438606
  H       0.808398     -3.213243      6.824453
  H      -0.355635     -5.628692      6.167509
  H      -1.348696     -4.179263      6.094260
  H      -3.438262     -5.559184      8.520794
  H      -3.765709     -4.328837      7.287425
  H      -4.513591     -5.936325      7.153097
  H      -2.973263     -8.044738      6.812174
  H      -1.203645     -7.797267      6.842823
  H      -2.175298     -7.394246      8.256889
  N      -4.136822     -3.259205      5.258157
  N      -4.164865     -2.326836      5.934654
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025077551462
  N      -3.141190     -3.832979      2.493881
  C      -3.373000     -4.566125      1.245492
  C      -2.951387     -6.007376      1.465164
  N      -3.677084     -6.532641      2.643294
  C      -5.027074     -7.012251      2.272133
  C      -5.944972     -6.850689      3.461488
  N      -5.858881     -5.478654      3.983460
  Mo     -3.977924     -4.785399      4.072955
  N      -2.800232     -5.958298      5.193497
  C      -1.981881     -6.849607      4.356493
  C      -2.890502     -7.559507      3.369642
  H      -1.452691     -7.611347      4.946628
  H      -1.199671     -6.287377      3.809254
  H      -3.590670     -8.197475      3.925977
  H      -2.330848     -8.191634      2.656719
  H      -6.966700     -7.098469      3.131472
  H      -5.686005     -7.593148      4.242359
  H      -5.390974     -6.385117      1.446856
  H      -4.982754     -8.059050      1.919935
  H      -2.796960     -4.178423      0.398057
  H      -4.434790     -4.522473      0.936754
  H      -1.876303     -6.029404      1.689818
  H      -3.141174     -6.647871      0.583795
  C       0.955171      0.711933      1.304323
  C       0.026900     -0.414326      1.765417
  C      -0.924847     -0.992270      0.693131
  C      -1.917416      0.090150      0.228466
  C      -0.107028     -1.425767     -0.541167
  C      -1.665319     -2.296476      1.139676
  C      -2.460676     -2.476596      2.463036
  C      -1.488699     -2.459197      3.656737
  C      -3.533211     -1.384628      2.603160
  C      -6.895997     -2.462564      0.647593
  C      -6.953397     -3.516962      1.753167
  C      -8.317280     -3.714363      2.445346
  C      -8.803581     -2.396769      3.075395
  C      -9.372831     -4.144985      1.407625
  C      -8.265245     -4.875888      3.481121
  C      -7.161948     -5.028177      4.574013
  C      -7.668226     -6.091011      5.578940
  C      -6.998385     -3.735972      5.366247
  C      -0.689696     -2.660669      9.833086
  C      -1.271840     -3.359426      8.603190
  C      -0.466777     -4.561811      8.045409
  C      -0.306487     -5.652273      9.114339
  C       0.939114     -4.078466      7.637518
  C      -1.119940     -5.077475      6.731291
  C      -2.421788     -5.927731      6.643752
  C      -3.601470     -5.352635      7.437046
  C      -2.216397     -7.369900      7.162451
  H       0.396787      1.564725      0.890803
  H       1.543526      1.088078      2.154072
  H       1.668295      0.376670      0.538277
  H       0.637335     -1.235990      2.175291
  H      -0.581230     -0.035323      2.600467
  H      -2.676416     -0.338825     -0.443054
  H      -2.441212      0.568223      1.065501
  H      -1.391916      0.879716     -0.327992
  H       0.679348     -2.142924     -0.258806
  H       0.370746     -0.564558     -1.028612
  H      -0.756111     -1.911928     -1.286121
  H      -2.361059     -2.476892      0.307110
  H      -0.922992     -3.113790      1.110990
  H      -1.106926     -1.453270      3.862819
  H      -0.637906     -3.126672      3.455498
  H      -1.978783     -2.815203      4.568012
  H      -4.207086     -1.613093      3.434348
  H      -3.081761     -0.401094      2.794621
  H      -4.132091     -1.315540      1.683545
  H      -5.879650     -2.410964      0.228810
  H      -7.581933     -2.685574     -0.182631
  H      -7.140610     -1.459327      1.024719
  H      -6.201567     -3.269262      2.516886
  H      -6.641113     -4.490054      1.339734
  H      -9.068193     -1.670695      2.293006
  H      -9.705201     -2.569663      3.683293
  H      -8.047107     -1.930342      3.718379
  H     -10.331035     -4.370294      1.901268
  H      -9.050204     -5.050003      0.869216
  H      -9.559390     -3.354530      0.666826
  H      -8.287207     -5.815282      2.904370
  H      -9.229290     -4.853982      4.018304
  H      -6.885259     -6.309647      6.320038
  H      -7.955935     -7.033167      5.091871
  H      -8.551078     -5.710276      6.111845
  H      -7.985895     -3.395332      5.707975
  H      -6.371957     -3.903317      6.251104
  H      -6.543314     -2.937452      4.773836
  H      -0.604697     -3.343442     10.691568
  H       0.306716     -2.237173      9.641482
  H      -1.343972     -1.831781     10.140991
  H      -1.382768     -2.623903      7.787476
  H      -2.289843     -3.692949      8.845694
  H       0.185323     -6.544358      8.698432
  H      -1.273068     -5.959586      9.537876
  H       0.316751     -5.289288      9.944385
  H       1.530524     -4.910291      7.224947
  H       1.492074     -3.671989      8.495908
  H       0.875891     -3.292839      6.868318
  H      -0.350852     -5.662704      6.197253
  H      -1.305579     -4.189233      6.107818
  H      -3.451581     -5.514070      8.513346
  H      -3.742651     -4.282644      7.272517
  H      -4.524702     -5.873906      7.140380
  H      -3.031543     -8.014061      6.799817
  H      -1.257690     -7.809019      6.855716
  H      -2.239388     -7.386807      8.257696
  N      -4.133112     -3.239730      5.240958
  N      -4.162658     -2.306973      5.916053
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025154223966
  N      -3.135527     -3.840806      2.492539
  C      -3.368836     -4.572244      1.243060
  C      -2.952770     -6.015488      1.461309
  N      -3.679623     -6.539139      2.639699
  C      -5.032194     -7.013180      2.269994
  C      -5.948805     -6.850563      3.460838
  N      -5.856901     -5.479016      3.984824
  Mo     -3.973412     -4.792199      4.071242
  N      -2.799104     -5.969965      5.191129
  C      -1.984637     -6.864145      4.352920
  C      -2.896496     -7.569023      3.365607
  H      -1.459736     -7.628640      4.942674
  H      -1.199468     -6.305760      3.806037
  H      -3.599750     -8.203355      3.922384
  H      -2.340891     -8.203270      2.651714
  H      -6.971468     -7.094018      3.131269
  H      -5.691946     -7.595364      4.239872
  H      -5.394888     -6.383529      1.446103
  H      -4.992884     -8.059473      1.915908
  H      -2.788554     -4.186243      0.397437
  H      -4.429388     -4.523540      0.931594
  H      -1.877416     -6.040228      1.685133
  H      -3.144522     -6.654095      0.579185
  C       0.943003      0.721925      1.300749
  C       0.022332     -0.409736      1.763575
  C      -0.925830     -0.993963      0.690666
  C      -1.924136      0.082546      0.224559
  C      -0.103812     -1.424389     -0.542323
  C      -1.660340     -2.302164      1.136410
  C      -2.451299     -2.485517      2.462498
  C      -1.474172     -2.476360      3.651452
  C      -3.520980     -1.391989      2.612376
  C      -6.884487     -2.457171      0.654781
  C      -6.944851     -3.511768      1.759141
  C      -8.309458     -3.703391      2.453088
  C      -8.790450     -2.384034      3.083963
  C      -9.367582     -4.129498      1.415744
  C      -8.261300     -4.864985      3.488536
  C      -7.155979     -5.023225      4.578545
  C      -7.663941     -6.086292      5.582774
  C      -6.985242     -3.732912      5.371965
  C      -0.724503     -2.650111      9.824925
  C      -1.302627     -3.364427      8.602233
  C      -0.479468     -4.552719      8.042889
  C      -0.302053     -5.641058      9.110109
  C       0.917817     -4.048031      7.632779
  C      -1.126771     -5.078081      6.729983
  C      -2.420604     -5.940033      6.641746
  C      -3.606019     -5.379315      7.436721
  C      -2.201334     -7.381019      7.158060
  H       0.377918      1.569182      0.885405
  H       1.527871      1.103875      2.150405
  H       1.659006      0.389996      0.535627
  H       0.638317     -1.226998      2.173593
  H      -0.588116     -0.033132      2.598423
  H      -2.679153     -0.350318     -0.449080
  H      -2.453022      0.554311      1.061900
  H      -1.403568      0.876437     -0.330307
  H       0.688998     -2.133921     -0.258254
  H       0.366717     -0.561360     -1.033148
  H      -0.749211     -1.918126     -1.285315
  H      -2.356656     -2.482660      0.304090
  H      -0.915731     -3.117320      1.104519
  H      -1.081683     -1.474058      3.855173
  H      -0.629893     -3.151280      3.447228
  H      -1.963653     -2.826049      4.565179
  H      -4.190756     -1.624031      3.446319
  H      -3.066309     -0.410938      2.807282
  H      -4.125695     -1.315749      1.697289
  H      -5.868489     -2.409418      0.234373
  H      -7.573152     -2.677152     -0.173873
  H      -7.124336     -1.453154      1.033292
  H      -6.191202     -3.269472      2.522749
  H      -6.638142     -4.486073      1.343914
  H      -9.051643     -1.656075      2.302109
  H      -9.693055     -2.553726      3.691279
  H      -8.032205     -1.921334      3.727491
  H     -10.326280     -4.352284      1.909738
  H      -9.048372     -5.034679      0.875478
  H      -9.552484     -3.337539      0.676190
  H      -8.289489     -5.803783      2.910851
  H      -9.224271     -4.839464      4.027784
  H      -6.879161     -6.307154      6.321267
  H      -7.954349     -7.026532      5.093874
  H      -8.544584     -5.704469      6.118514
  H      -7.969773     -3.386854      5.716566
  H      -6.357721     -3.904774      6.255007
  H      -6.526977     -2.936919      4.778216
  H      -0.619975     -3.327803     10.685205
  H       0.262241     -2.208453      9.624733
  H      -1.392030     -1.832778     10.134492
  H      -1.436639     -2.634315      7.785391
  H      -2.311731     -3.717601      8.854358
  H       0.197079     -6.527579      8.691584
  H      -1.263079     -5.959367      9.537467
  H       0.320758     -5.271302      9.937751
  H       1.521034     -4.871604      7.221731
  H       1.465542     -3.630375      8.489113
  H       0.841332     -3.265799      6.861505
  H      -0.351588     -5.658236      6.199398
  H      -1.317829     -4.193228      6.103699
  H      -3.452601     -5.537073      8.512948
  H      -3.759708     -4.311650      7.270705
  H      -4.522915     -5.912513      7.142580
  H      -3.009224     -8.033710      6.794431
  H      -1.237677     -7.810154      6.852264
  H      -2.225681     -7.399318      8.253449
  N      -4.117957     -3.248033      5.243017
  N      -4.138927     -2.318283      5.922291
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025205455913
  N      -3.121230     -3.860876      2.497126
  C      -3.354735     -4.591316      1.246814
  C      -2.950481     -6.037606      1.466394
  N      -3.683153     -6.555421      2.643637
  C      -5.038913     -7.016011      2.269290
  C      -5.958589     -6.848729      3.456510
  N      -5.852953     -5.478590      3.986016
  Mo     -3.962376     -4.808651      4.077738
  N      -2.797586     -5.996225      5.197974
  C      -1.992001     -6.898736      4.359712
  C      -2.910291     -7.592282      3.370577
  H      -1.478432     -7.670123      4.949777
  H      -1.198768     -6.350499      3.814015
  H      -3.621609     -8.217957      3.927439
  H      -2.362434     -8.232465      2.656169
  H      -6.981874     -7.080952      3.122074
  H      -5.712451     -7.599401      4.233179
  H      -5.393351     -6.379484      1.446823
  H      -5.008634     -8.060986      1.910491
  H      -2.763581     -4.211518      0.405855
  H      -4.411971     -4.532997      0.926408
  H      -1.875380     -6.068408      1.691800
  H      -3.143980     -6.674368      0.583539
  C       0.896800      0.753456      1.285310
  C      -0.005189     -0.390929      1.754171
  C      -0.942100     -0.995342      0.682423
  C      -1.956397      0.063161      0.209390
  C      -0.110678     -1.418719     -0.546492
  C      -1.658251     -2.313605      1.131105
  C      -2.439101     -2.503604      2.462234
  C      -1.452749     -2.498839      3.640797
  C      -3.509481     -1.412153      2.624436
  C      -6.853114     -2.443372      0.652647
  C      -6.921562     -3.498359      1.756381
  C      -8.287347     -3.675476      2.453135
  C      -8.753922     -2.351391      3.085304
  C      -9.351158     -4.089656      1.416682
  C      -8.250941     -4.837347      3.488638
  C      -7.147305     -5.009322      4.578746
  C      -7.666782     -6.068590      5.581228
  C      -6.964448     -3.721306      5.373032
  C      -0.764279     -2.647566      9.831472
  C      -1.344777     -3.384002      8.623014
  C      -0.493853     -4.543023      8.045459
  C      -0.278015     -5.635080      9.101370
  C       0.884689     -3.999420      7.624807
  C      -1.138250     -5.077852      6.734633
  C      -2.416730     -5.962529      6.648509
  C      -3.613395     -5.429408      7.445365
  C      -2.166461     -7.398123      7.165387
  H       0.316914      1.586050      0.861144
  H       1.470880      1.152592      2.134168
  H       1.621347      0.428024      0.525857
  H       0.623881     -1.195549      2.169066
  H      -0.622574     -0.018742      2.585731
  H      -2.699911     -0.384096     -0.467715
  H      -2.498267      0.523640      1.044392
  H      -1.448920      0.866322     -0.344299
  H       0.696228     -2.110372     -0.258026
  H       0.342785     -0.550885     -1.045137
  H      -0.747045     -1.930321     -1.284856
  H      -2.355882     -2.500758      0.301027
  H      -0.904627     -3.120214      1.094994
  H      -1.040870     -1.501836      3.832495
  H      -0.620964     -3.189131      3.436684
  H      -1.942324     -2.830347      4.559990
  H      -4.173221     -1.651413      3.462057
  H      -3.053771     -0.431816      2.823246
  H      -4.121939     -1.329762      1.714801
  H      -5.838568     -2.406580      0.228141
  H      -7.547890     -2.654520     -0.173194
  H      -7.079910     -1.437015      1.033847
  H      -6.163594     -3.266818      2.519096
  H      -6.627752     -4.475838      1.338714
  H      -9.009371     -1.620075      2.304595
  H      -9.656733     -2.512560      3.694058
  H      -7.989918     -1.897125      3.727520
  H     -10.311563     -4.302723      1.911318
  H      -9.042048     -4.997481      0.875014
  H      -9.529320     -3.295261      0.677792
  H      -8.291137     -5.775204      2.909658
  H      -9.213276     -4.801302      4.028780
  H      -6.882948     -6.295089      6.319466
  H      -7.963473     -7.005548      5.090231
  H      -8.544766     -5.679945      6.116843
  H      -7.945387     -3.365399      5.717525
  H      -6.338049     -3.899010      6.256009
  H      -6.498946     -2.930755      4.778089
  H      -0.612640     -3.320358     10.689007
  H       0.199575     -2.168643      9.607589
  H      -1.454719     -1.855600     10.157412
  H      -1.529610     -2.660813      7.810029
  H      -2.332669     -3.775161      8.900889
  H       0.233874     -6.507445      8.668748
  H      -1.226179     -5.977708      9.538625
  H       0.347154     -5.258584      9.924449
  H       1.504198     -4.805082      7.202433
  H       1.430074     -3.572718      8.477950
  H       0.780313     -3.215317      6.858592
  H      -0.354510     -5.645808      6.202091
  H      -1.343558     -4.195830      6.108652
  H      -3.451942     -5.574727      8.522010
  H      -3.795632     -4.367614      7.272971
  H      -4.515658     -5.990543      7.159109
  H      -2.957231     -8.071294      6.800559
  H      -1.191455     -7.805058      6.865073
  H      -2.195348     -7.415715      8.261108
  N      -4.088712     -3.267418      5.254066
  N      -4.096001     -2.342877      5.940653
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025226660334
  N      -3.126397     -3.854951      2.493252
  C      -3.358521     -4.585874      1.243097
  C      -2.951468     -6.031513      1.462589
  N      -3.682910     -6.550896      2.640090
  C      -5.037798     -7.014799      2.267308
  C      -5.956082     -6.850821      3.457475
  N      -5.853557     -5.480836      3.987973
  Mo     -3.964474     -4.805249      4.073447
  N      -2.798004     -5.991504      5.192613
  C      -1.990456     -6.892207      4.354552
  C      -2.907782     -7.586889      3.365263
  H      -1.475385     -7.663006      4.944299
  H      -1.198110     -6.342191      3.809321
  H      -3.617557     -8.214639      3.921871
  H      -2.359088     -8.225376      2.649891
  H      -6.979335     -7.086637      3.125177
  H      -5.705793     -7.601412      4.232972
  H      -5.395672     -6.378578      1.446044
  H      -5.005260     -8.059267      1.907332
  H      -2.768719     -4.204560      0.401761
  H      -4.415987     -4.529736      0.922788
  H      -1.876288     -6.060178      1.688100
  H      -3.143605     -6.668738      0.579711
  C       0.916031      0.737633      1.287995
  C       0.008865     -0.403344      1.754659
  C      -0.936779     -0.995631      0.684385
  C      -1.945403      0.071701      0.219351
  C      -0.113815     -1.419898     -0.550411
  C      -1.660699     -2.310350      1.130159
  C      -2.439049     -2.500923      2.462183
  C      -1.450745     -2.502191      3.640488
  C      -3.504516     -1.405321      2.630371
  C      -6.855610     -2.446333      0.659587
  C      -6.924300     -3.503183      1.761630
  C      -8.290057     -3.681523      2.458055
  C      -8.757171     -2.358065      3.091239
  C      -9.353582     -4.095122      1.421461
  C      -8.253094     -4.844219      3.492821
  C      -7.148237     -5.015776      4.581964
  C      -7.664803     -6.077785      5.583086
  C      -6.967377     -3.728664      5.378628
  C      -0.772054     -2.637695      9.821891
  C      -1.349996     -3.378359      8.614779
  C      -0.497553     -4.538636      8.042749
  C      -0.285811     -5.628180      9.102682
  C       0.883082     -3.997138      7.625743
  C      -1.138325     -5.076285      6.730866
  C      -2.418454     -5.958813      6.643202
  C      -3.614587     -5.423716      7.439400
  C      -2.170596     -7.395148      7.159335
  H       0.338792      1.576213      0.872392
  H       1.497026      1.127986      2.136270
  H       1.634250      0.411809      0.522317
  H       0.635088     -1.214191      2.161383
  H      -0.601329     -0.031784      2.592227
  H      -2.692238     -0.368293     -0.458813
  H      -2.483118      0.531309      1.057739
  H      -1.434475      0.874140     -0.331584
  H       0.687736     -2.121031     -0.270257
  H       0.345573     -0.553718     -1.045958
  H      -0.758624     -1.920620     -1.289017
  H      -2.362132     -2.489813      0.301806
  H      -0.912073     -3.121219      1.087947
  H      -1.039536     -1.505890      3.836534
  H      -0.618386     -3.190950      3.433775
  H      -1.940391     -2.837620      4.558755
  H      -4.166995     -1.643465      3.468462
  H      -3.043912     -0.427842      2.830464
  H      -4.118456     -1.318035      1.722581
  H      -5.841069     -2.408963      0.235125
  H      -7.549924     -2.655828     -0.166893
  H      -7.082777     -1.440983      1.042744
  H      -6.166127     -3.273015      2.524353
  H      -6.630895     -4.479765      1.341802
  H      -9.013737     -1.626411      2.311228
  H      -9.659381     -2.520310      3.700537
  H      -7.993040     -1.903941      3.733300
  H     -10.313925     -4.308302      1.916067
  H      -9.044291     -5.002829      0.879764
  H      -9.531681     -3.300566      0.682787
  H      -8.293792     -5.781977      2.913855
  H      -9.214727     -4.808167      4.034211
  H      -6.879175     -6.304547      6.319067
  H      -7.961079     -7.014140      5.090679
  H      -8.542319     -5.691741      6.121200
  H      -7.949353     -3.375860      5.723456
  H      -6.340555     -3.906226      6.260990
  H      -6.503509     -2.935698      4.784959
  H      -0.618083     -3.308359     10.680461
  H       0.190048     -2.155721      9.597074
  H      -1.465061     -1.847549     10.146174
  H      -1.534277     -2.657899      7.799710
  H      -2.337809     -3.769929      8.892501
  H       0.227648     -6.501996      8.674827
  H      -1.236163     -5.969380      9.536864
  H       0.336226     -5.249582      9.927228
  H       1.502919     -4.804418      7.206877
  H       1.426267     -3.569763      8.480119
  H       0.782617     -3.214145      6.857736
  H      -0.353733     -5.646643      6.202387
  H      -1.339998     -4.195247      6.102075
  H      -3.453942     -5.569501      8.516408
  H      -3.794988     -4.361328      7.267534
  H      -4.517613     -5.983767      7.152501
  H      -2.964616     -8.065726      6.796218
  H      -1.197502     -7.804987      6.856316
  H      -2.196762     -7.413240      8.255247
  N      -4.095636     -3.266334      5.251344
  N      -4.105290     -2.342548      5.938597
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025239703315
  N      -3.123564     -3.856788      2.495204
  C      -3.352450     -4.588392      1.244985
  C      -2.948543     -6.034466      1.466942
  N      -3.682870     -6.552215      2.643032
  C      -5.037297     -7.014279      2.267263
  C      -5.956739     -6.850978      3.456230
  N      -5.853251     -5.482321      3.989106
  Mo     -3.963362     -4.806814      4.075271
  N      -2.798556     -5.994252      5.194632
  C      -1.992368     -6.897015      4.357990
  C      -2.910448     -7.590076      3.368366
  H      -1.479277     -7.668898      4.948178
  H      -1.198447     -6.348798      3.813175
  H      -3.621585     -8.216737      3.924345
  H      -2.362372     -8.229628      2.653336
  H      -6.979934     -7.085587      3.122427
  H      -5.708104     -7.602938      4.231077
  H      -5.393566     -6.376111      1.446787
  H      -5.004873     -8.058095      1.905283
  H      -2.758313     -4.209475      0.405670
  H      -4.408637     -4.530279      0.919987
  H      -1.873980     -6.065150      1.694906
  H      -3.139973     -6.672179      0.584149
  C       0.905873      0.745694      1.286455
  C       0.001053     -0.396910      1.753890
  C      -0.942068     -0.993205      0.684371
  C      -1.953668      0.070014      0.216558
  C      -0.117628     -1.416863     -0.549558
  C      -1.662797     -2.309081      1.131781
  C      -2.440513     -2.500772      2.463467
  C      -1.452843     -2.497643      3.642447
  C      -3.508620     -1.407357      2.629785
  C      -6.849091     -2.443062      0.660190
  C      -6.919612     -3.501619      1.760908
  C      -8.286069     -3.679479      2.455592
  C      -8.752057     -2.355997      3.089737
  C      -9.349219     -4.091006      1.418061
  C      -8.251477     -4.843336      3.489439
  C      -7.148867     -5.017212      4.580500
  C      -7.668687     -6.079582      5.579491
  C      -6.968223     -3.731018      5.379131
  C      -0.763200     -2.632657      9.812941
  C      -1.342971     -3.376686      8.608733
  C      -0.494742     -4.543051      8.043217
  C      -0.291664     -5.629772      9.108183
  C       0.890161     -4.010427      7.628866
  C      -1.134679     -5.082245      6.731356
  C      -2.418153     -5.960331      6.644867
  C      -3.611764     -5.419898      7.441255
  C      -2.174629     -7.396610      7.163240
  H       0.326797      1.582259      0.869448
  H       1.485155      1.138800      2.134580
  H       1.625211      0.420316      0.521670
  H       0.629144     -1.205688      2.161754
  H      -0.609860     -0.025770      2.591057
  H      -2.695309     -0.373706     -0.464928
  H      -2.496808      0.527055      1.052877
  H      -1.444446      0.874867     -0.332199
  H       0.685596     -2.115608     -0.268790
  H       0.339281     -0.549945     -1.046050
  H      -0.761132     -1.920131     -1.287650
  H      -2.364068     -2.491517      0.304145
  H      -0.911562     -3.117513      1.089744
  H      -1.042197     -1.500715      3.835864
  H      -0.620172     -3.186938      3.438816
  H      -1.943756     -2.830547      4.560832
  H      -4.172972     -1.646569      3.465475
  H      -3.050795     -0.428780      2.830888
  H      -4.119509     -1.322161      1.720066
  H      -5.834372     -2.406728      0.235953
  H      -7.543304     -2.649916     -0.167103
  H      -7.074910     -1.438070      1.044909
  H      -6.161644     -3.272361      2.524204
  H      -6.626569     -4.477922      1.340173
  H      -9.008816     -1.623743      2.310396
  H      -9.653935     -2.518172      3.699622
  H      -7.987163     -1.902788      3.731680
  H     -10.310218     -4.302829      1.912041
  H      -9.040927     -4.999197      0.876539
  H      -9.525599     -3.296003      0.679447
  H      -8.292546     -5.780752      2.910049
  H      -9.213582     -4.805716      4.029805
  H      -6.884808     -6.308301      6.316632
  H      -7.965544     -7.015194      5.085874
  H      -8.546643     -5.692785      6.116222
  H      -7.951003     -3.378847      5.722332
  H      -6.342822     -3.909240      6.262269
  H      -6.503457     -2.937037      4.787462
  H      -0.606409     -3.301134     10.672515
  H       0.197706     -2.149962      9.584628
  H      -1.456215     -1.842574     10.136912
  H      -1.523361     -2.659201      7.790450
  H      -2.332456     -3.763441      8.887300
  H       0.220240     -6.507263      8.685980
  H      -1.245429     -5.965357      9.539242
  H       0.328321     -5.250714      9.933970
  H       1.506334     -4.822226      7.213294
  H       1.433401     -3.584940      8.484241
  H       0.797063     -3.228236      6.859117
  H      -0.351414     -5.656885      6.205808
  H      -1.332347     -4.202221      6.099812
  H      -3.450824     -5.565160      8.518354
  H      -3.788906     -4.357012      7.269119
  H      -4.516710     -5.977542      7.155664
  H      -2.970917     -8.064978      6.800905
  H      -1.202818     -7.809945      6.860934
  H      -2.201092     -7.413208      8.259112
  N      -4.095380     -3.268014      5.253260
  N      -4.108043     -2.343683      5.939711
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025249371822
  N      -3.122996     -3.858061      2.494110
  C      -3.348732     -4.591079      1.244533
  C      -2.947444     -6.037301      1.468913
  N      -3.683435     -6.553149      2.644526
  C      -5.038477     -7.013257      2.269270
  C      -5.956273     -6.848903      3.459487
  N      -5.850885     -5.480981      3.992617
  Mo     -3.960024     -4.807492      4.076022
  N      -2.797872     -5.998393      5.194848
  C      -1.993277     -6.902338      4.358560
  C      -2.913048     -7.593313      3.369008
  H      -1.481905     -7.675811      4.948325
  H      -1.197968     -6.355679      3.814157
  H      -3.624910     -8.219008      3.924901
  H      -2.366212     -8.233743      2.653702
  H      -6.980169     -7.082554      3.126886
  H      -5.707709     -7.601160      4.234310
  H      -5.394957     -6.374595      1.449260
  H      -5.007464     -8.057143      1.907051
  H      -2.751768     -4.214254      0.406411
  H      -4.404063     -4.531661      0.916571
  H      -1.873291     -6.069920      1.698198
  H      -3.139061     -6.675796      0.586588
  C       0.897182      0.751890      1.280264
  C      -0.004595     -0.393256      1.748342
  C      -0.947956     -0.991299      0.680479
  C      -1.962866      0.069384      0.213923
  C      -0.124900     -1.412549     -0.554866
  C      -1.665547     -2.308758      1.129163
  C      -2.437951     -2.502970      2.463072
  C      -1.446149     -2.503006      3.639074
  C      -3.503883     -1.408410      2.634961
  C      -6.842129     -2.445615      0.654908
  C      -6.914374     -3.503389      1.756723
  C      -8.280200     -3.676435      2.453241
  C      -8.740848     -2.350521      3.086282
  C      -9.346271     -4.086149      1.418124
  C      -8.247899     -4.839190      3.488726
  C      -7.146794     -5.013304      4.581354
  C      -7.669794     -6.073001      5.581520
  C      -6.965058     -3.726043      5.378275
  C      -0.767737     -2.633797      9.817591
  C      -1.351032     -3.382271      8.617754
  C      -0.499075     -4.543683      8.047094
  C      -0.291116     -5.633198      9.108860
  C       0.883714     -4.005153      7.633464
  C      -1.137075     -5.081598      6.733738
  C      -2.417827     -5.963886      6.645224
  C      -3.614327     -5.429511      7.441914
  C      -2.168763     -7.399284      7.163253
  H       0.315739      1.587523      0.864572
  H       1.476780      1.145971      2.127667
  H       1.615802      0.428340      0.514353
  H       0.626022     -1.201053      2.154464
  H      -0.614165     -0.024136      2.587077
  H      -2.701348     -0.376154     -0.469949
  H      -2.509117      0.522715      1.050118
  H      -1.455914      0.877541     -0.332336
  H       0.680372     -2.109534     -0.275917
  H       0.328760     -0.544091     -1.051912
  H      -0.768608     -1.917186     -1.291882
  H      -2.369862     -2.491943      0.304293
  H      -0.912719     -3.115534      1.083145
  H      -1.029524     -1.508070      3.829839
  H      -0.617993     -3.197193      3.433845
  H      -1.936406     -2.832696      4.559470
  H      -4.165923     -1.647522      3.472818
  H      -3.043969     -0.430007      2.835050
  H      -4.117596     -1.322686      1.726681
  H      -5.828098     -2.413515      0.228642
  H      -7.538649     -2.650072     -0.171192
  H      -7.063359     -1.439533      1.039459
  H      -6.154450     -3.274892      2.518481
  H      -6.624693     -4.481001      1.336622
  H      -8.997582     -1.618861      2.306433
  H      -9.641674     -2.509214      3.698759
  H      -7.972903     -1.898576      3.725649
  H     -10.307190     -4.293668      1.914163
  H      -9.042196     -4.996528      0.877784
  H      -9.521108     -3.291846      0.678381
  H      -8.289984     -5.777585      2.911087
  H      -9.210218     -4.798443      4.028393
  H      -6.887654     -6.301906      6.320509
  H      -7.967543     -7.009221      5.089369
  H      -8.548048     -5.683643      6.115933
  H      -7.948097     -3.371650      5.718323
  H      -6.341873     -3.903489      6.263171
  H      -6.497492     -2.933957      4.786657
  H      -0.591574     -3.302388     10.673381
  H       0.183484     -2.137034      9.579201
  H      -1.467831     -1.854148     10.151837
  H      -1.542084     -2.665973      7.800682
  H      -2.335675     -3.775901      8.903564
  H       0.224663     -6.507199      8.683912
  H      -1.243544     -5.973869      9.538836
  H       0.327077     -5.254384      9.935936
  H       1.501613     -4.812935      7.212234
  H       1.426764     -3.583620      8.490867
  H       0.788017     -3.218634      6.868349
  H      -0.351927     -5.653079      6.207220
  H      -1.337203     -4.200745      6.104012
  H      -3.453076     -5.575382      8.518656
  H      -3.797064     -4.367216      7.271920
  H      -4.515856     -5.991750      7.155480
  H      -2.962577     -8.070626      6.801401
  H      -1.195585     -7.808850      6.860587
  H      -2.195045     -7.415864      8.258868
  N      -4.088561     -3.271021      5.257227
  N      -4.099512     -2.348642      5.946771
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025255525788
  N      -3.119006     -3.862740      2.496198
  C      -3.343214     -4.595903      1.246486
  C      -2.945583     -6.042884      1.471731
  N      -3.683628     -6.557195      2.646600
  C      -5.039547     -7.013723      2.270090
  C      -5.957453     -6.848373      3.459583
  N      -5.849282     -5.481173      3.993675
  Mo     -3.956645     -4.812113      4.078443
  N      -2.797269     -6.005872      5.197232
  C      -1.994759     -6.911691      4.361034
  C      -2.916034     -7.599791      3.370916
  H      -1.486076     -7.686896      4.950776
  H      -1.197553     -6.367236      3.817207
  H      -3.629486     -8.223949      3.926471
  H      -2.370733     -8.241234      2.655398
  H      -6.981631     -7.079636      3.126314
  H      -5.710927     -7.601638      4.234077
  H      -5.394166     -6.373162      1.450744
  H      -5.010768     -8.057251      1.906657
  H      -2.742869     -4.221130      0.409862
  H      -4.397477     -4.533932      0.915495
  H      -1.871727     -6.077871      1.702025
  H      -3.137722     -6.681035      0.589291
  C       0.885852      0.759933      1.273899
  C      -0.010979     -0.388374      1.743921
  C      -0.955187     -0.989046      0.678245
  C      -1.974697      0.068368      0.214112
  C      -0.133898     -1.407376     -0.559308
  C      -1.667719     -2.308934      1.128259
  C      -2.436062     -2.506370      2.464137
  C      -1.441441     -2.506080      3.637005
  C      -3.503374     -1.413684      2.639915
  C      -6.831105     -2.443943      0.653360
  C      -6.906430     -3.501361      1.755267
  C      -8.272786     -3.669944      2.451723
  C      -8.729297     -2.342353      3.084308
  C      -9.340091     -4.076905      1.416776
  C      -8.244191     -4.832344      3.487659
  C      -7.144358     -5.009830      4.580954
  C      -7.671198     -6.068352      5.580424
  C      -6.959489     -3.723297      5.378355
  C      -0.775273     -2.629624      9.813284
  C      -1.358969     -3.385971      8.618529
  C      -0.502497     -4.544488      8.048773
  C      -0.291401     -5.632593      9.111266
  C       0.878716     -4.001463      7.635483
  C      -1.138268     -5.085301      6.735693
  C      -2.416754     -5.970653      6.647522
  C      -3.614543     -5.440002      7.445006
  C      -2.163666     -7.405298      7.165686
  H       0.300431      1.593811      0.860137
  H       1.466403      1.155521      2.119981
  H       1.603472      0.439010      0.505821
  H       0.623459     -1.194338      2.147882
  H      -0.619220     -0.021534      2.584768
  H      -2.711403     -0.379209     -0.470456
  H      -2.522638      0.517769      1.051288
  H      -1.471394      0.879672     -0.330954
  H       0.674487     -2.101751     -0.282587
  H       0.315457     -0.537332     -1.057433
  H      -0.777877     -1.914043     -1.294704
  H      -2.373657     -2.493742      0.305167
  H      -0.912374     -3.113238      1.079498
  H      -1.020808     -1.512053      3.823420
  H      -0.616305     -3.203820      3.431718
  H      -1.930988     -2.830881      4.559063
  H      -4.163001     -1.654796      3.478686
  H      -3.044655     -0.435017      2.840067
  H      -4.119075     -1.327772      1.733360
  H      -5.817117     -2.415086      0.226800
  H      -7.528520     -2.646258     -0.172585
  H      -7.049129     -1.437142      1.038012
  H      -6.145874     -3.274696      2.516995
  H      -6.619534     -4.479894      1.335377
  H      -8.984596     -1.610450      2.304218
  H      -9.630065     -2.498201      3.697597
  H      -7.959506     -1.892290      3.722773
  H     -10.301771     -4.280645      1.912909
  H      -9.039222     -4.988811      0.877242
  H      -9.512127     -3.282662      0.676339
  H      -8.288666     -5.770741      2.910205
  H      -9.206599     -4.788537      4.026874
  H      -6.890520     -6.299102      6.320328
  H      -7.970393     -7.003832      5.087771
  H      -8.549216     -5.677048      6.113728
  H      -7.941684     -3.365835      5.717693
  H      -6.337497     -3.902968      6.263701
  H      -6.488957     -2.932657      4.787058
  H      -0.585423     -3.295040     10.668604
  H       0.168599     -2.122699      9.567193
  H      -1.481430     -1.857244     10.151540
  H      -1.557543     -2.673483      7.799905
  H      -2.340170     -3.784621      8.909516
  H       0.228067     -6.504868      8.687302
  H      -1.243047     -5.976451      9.540397
  H       0.324515     -5.250956      9.938766
  H       1.499104     -4.807188      7.214107
  H       1.420297     -3.578701      8.493202
  H       0.780981     -3.214893      6.870686
  H      -0.351540     -5.655493      6.210199
  H      -1.340109     -4.205526      6.105118
  H      -3.451916     -5.584940      8.521657
  H      -3.801032     -4.378490      7.275345
  H      -4.514141     -6.005674      7.159526
  H      -2.955847     -8.079011      6.804710
  H      -1.189534     -7.812378      6.862741
  H      -2.189388     -7.421380      8.261309
  N      -4.080873     -3.276426      5.261205
  N      -4.089413     -2.355391      5.952331
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025260111305
  N      -3.114820     -3.866257      2.497254
  C      -3.337579     -4.599567      1.247253
  C      -2.943065     -6.047209      1.473069
  N      -3.682737     -6.560439      2.647478
  C      -5.039708     -7.014285      2.270780
  C      -5.957236     -6.847621      3.460339
  N      -5.846842     -5.480596      3.994478
  Mo     -3.952897     -4.815692      4.079468
  N      -2.796289     -6.012083      5.198577
  C      -1.995007     -6.919139      4.362421
  C      -2.917163     -7.604913      3.371512
  H      -1.488385     -7.695605      4.952136
  H      -1.196290     -6.376237      3.819277
  H      -3.631843     -8.228168      3.926532
  H      -2.372850     -8.246734      2.655692
  H      -6.981812     -7.077223      3.127315
  H      -5.711802     -7.601326      4.234699
  H      -5.393069     -6.372804      1.451619
  H      -5.012932     -8.057746      1.907147
  H      -2.734411     -4.226301      0.411870
  H      -4.390938     -4.535600      0.913850
  H      -1.869415     -6.084273      1.704055
  H      -3.135759     -6.684846      0.590447
  C       0.876090      0.767581      1.267269
  C      -0.016608     -0.383098      1.739192
  C      -0.960912     -0.987061      0.675296
  C      -1.984219      0.067146      0.212329
  C      -0.140455     -1.403550     -0.563332
  C      -1.668573     -2.309034      1.127087
  C      -2.433808     -2.508649      2.464689
  C      -1.436901     -2.507814      3.635268
  C      -3.502765     -1.417966      2.643248
  C      -6.824685     -2.443312      0.651021
  C      -6.901119     -3.499875      1.753495
  C      -8.267177     -3.664762      2.451658
  C      -8.719804     -2.335803      3.084243
  C      -9.336668     -4.069683      1.418063
  C      -8.240352     -4.826671      3.488025
  C      -7.140800     -5.005789      4.581184
  C      -7.669978     -6.062740      5.581103
  C      -6.952755     -3.719330      5.377862
  C      -0.783101     -2.627859      9.811734
  C      -1.366635     -3.389430      8.620135
  C      -0.506764     -4.546045      8.051249
  C      -0.293895     -5.633307      9.114056
  C       0.873516     -3.999404      7.639268
  C      -1.140237     -5.088462      6.737882
  C      -2.416467     -5.976735      6.649035
  C      -3.616052     -5.449334      7.446184
  C      -2.160475     -7.411044      7.166857
  H       0.287790      1.599913      0.854604
  H       1.457298      1.164744      2.112128
  H       1.592981      0.448638      0.497775
  H       0.620734     -1.187134      2.142369
  H      -0.624365     -0.017679      2.580943
  H      -2.719902     -0.382463     -0.472056
  H      -2.533093      0.514345      1.049987
  H      -1.483853      0.880469     -0.332524
  H       0.670642     -2.095042     -0.287251
  H       0.305215     -0.532317     -1.062703
  H      -0.783788     -1.912943     -1.297360
  H      -2.375436     -2.496318      0.305258
  H      -0.910769     -3.110971      1.077106
  H      -1.013088     -1.514436      3.817645
  H      -0.614319     -3.208512      3.429753
  H      -1.925363     -2.828366      4.559200
  H      -4.159139     -1.659871      3.484645
  H      -3.045347     -0.438229      2.841144
  H      -4.121828     -1.333767      1.738734
  H      -5.811129     -2.416972      0.223168
  H      -7.523681     -2.644611     -0.173830
  H      -7.039914     -1.435744      1.035301
  H      -6.139244     -3.274424      2.514248
  H      -6.616821     -4.479200      1.333852
  H      -8.974772     -1.603802      2.304123
  H      -9.619867     -2.489300      3.699136
  H      -7.947877     -1.887060      3.721017
  H     -10.298464     -4.270258      1.915315
  H      -9.039060     -4.982886      0.878928
  H      -9.507100     -3.275546      0.677163
  H      -8.286299     -5.765179      2.910764
  H      -9.202734     -4.781213      4.027217
  H      -6.890329     -6.294294      6.321802
  H      -7.970263     -6.998063      5.088834
  H      -8.547819     -5.669671      6.113467
  H      -7.933784     -3.358649      5.717292
  H      -6.331135     -3.900609      6.263202
  H      -6.479915     -2.930505      4.785850
  H      -0.582083     -3.291403     10.665928
  H       0.154544     -2.112257      9.560027
  H      -1.494353     -1.862035     10.154110
  H      -1.569179     -2.679361      7.800389
  H      -2.345900     -3.791005      8.913804
  H       0.228698     -6.504011      8.690771
  H      -1.245077     -5.979824      9.542094
  H       0.319885     -5.249674      9.942287
  H       1.496268     -4.803381      7.218187
  H       1.413272     -3.575590      8.497618
  H       0.774442     -3.212736      6.874758
  H      -0.351916     -5.656902      6.212849
  H      -1.343883     -4.209223      6.107167
  H      -3.453065     -5.593945      8.522921
  H      -3.805527     -4.388239      7.276628
  H      -4.514087     -6.017618      7.160437
  H      -2.951425     -8.086373      6.806285
  H      -1.185680     -7.816163      6.863358
  H      -2.185557     -7.427121      8.262467
  N      -4.072981     -3.280582      5.263516
  N      -4.079291     -2.361111      5.956461
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025262512594
  N      -3.113152     -3.867776      2.497247
  C      -3.334801     -4.602263      1.247594
  C      -2.941143     -6.049885      1.474396
  N      -3.681511     -6.562240      2.648858
  C      -5.039103     -7.014945      2.272389
  C      -5.956378     -6.846773      3.461999
  N      -5.844587     -5.479449      3.995380
  Mo     -3.949988     -4.817119      4.080470
  N      -2.795024     -6.014934      5.200098
  C      -1.994283     -6.922766      4.364127
  C      -2.916856     -7.607486      3.372884
  H      -1.488849     -7.699801      4.954047
  H      -1.194700     -6.380767      3.821355
  H      -3.632141     -8.230275      3.927690
  H      -2.372977     -8.249466      2.656905
  H      -6.981246     -7.075458      3.129324
  H      -5.711590     -7.600333      4.236676
  H      -5.391704     -6.373579      1.452822
  H      -5.013345     -8.058669      1.909488
  H      -2.730706     -4.229900      0.412525
  H      -4.387834     -4.538179      0.913265
  H      -1.867586     -6.087526      1.705797
  H      -3.133894     -6.687735      0.591967
  C       0.868409      0.773173      1.259462
  C      -0.021150     -0.379179      1.733120
  C      -0.967093     -0.984520      0.671244
  C      -1.993255      0.068153      0.211114
  C      -0.148789     -1.399168     -0.569399
  C      -1.671037     -2.307986      1.124442
  C      -2.433225     -2.509304      2.463771
  C      -1.433708     -2.508032      3.632082
  C      -3.503112     -1.420039      2.644837
  C      -6.817954     -2.445922      0.647241
  C      -6.896025     -3.500936      1.750957
  C      -8.261896     -3.661585      2.450532
  C      -8.710773     -2.330894      3.082062
  C      -9.333253     -4.064959      1.418188
  C      -8.237005     -4.822477      3.487919
  C      -7.137943     -5.002197      4.581488
  C      -7.668855     -6.057681      5.582037
  C      -6.948011     -3.715493      5.377095
  C      -0.787663     -2.631397      9.816448
  C      -1.370718     -3.393835      8.625073
  C      -0.509167     -4.549186      8.055587
  C      -0.295825     -5.637291      9.117385
  C       0.870842     -4.000352      7.645298
  C      -1.141282     -5.090690      6.741275
  C      -2.416564     -5.979977      6.650970
  C      -3.617296     -5.453606      7.447135
  C      -2.160237     -7.414271      7.168507
  H       0.277996      1.605237      0.849191
  H       1.451747      1.170300      2.102899
  H       1.583496      0.456080      0.487527
  H       0.618511     -1.182303      2.134532
  H      -0.627712     -0.015242      2.576350
  H      -2.730245     -0.382144     -0.471437
  H      -2.540542      0.514507      1.050223
  H      -1.495291      0.882443     -0.334692
  H       0.664359     -2.089026     -0.295006
  H       0.294086     -0.526921     -1.069590
  H      -0.792578     -1.909840     -1.302113
  H      -2.379209     -2.496627      0.304021
  H      -0.911686     -3.108403      1.072909
  H      -1.008418     -1.514829      3.811961
  H      -0.612573     -3.209985      3.425132
  H      -1.920224     -2.826720      4.557736
  H      -4.156901     -1.662290      3.487931
  H      -3.046749     -0.439695      2.841159
  H      -4.124633     -1.336782      1.742177
  H      -5.804667     -2.422371      0.218685
  H      -7.518037     -2.646656     -0.176826
  H      -7.030610     -1.437356      1.030422
  H      -6.133022     -3.276600      2.510907
  H      -6.614367     -4.481369      1.332106
  H      -8.965296     -1.599363      2.301327
  H      -9.610199     -2.481602      3.698506
  H      -7.936883     -1.882990      3.716998
  H     -10.295318     -4.261882      1.916318
  H      -9.038811     -4.979821      0.880147
  H      -9.501708     -3.271405      0.676226
  H      -8.283825     -5.761293      2.911229
  H      -9.199616     -4.775590      4.026570
  H      -6.890167     -6.289525      6.323657
  H      -7.969738     -6.993071      5.090303
  H      -8.546736     -5.663253      6.113390
  H      -7.928259     -3.352284      5.715946
  H      -6.327259     -3.897621      6.262887
  H      -6.473148     -2.928326      4.784584
  H      -0.579802     -3.295395     10.668645
  H       0.146041     -2.109808      9.562410
  H      -1.502176     -1.870445     10.162901
  H      -1.573936     -2.683765      7.805488
  H      -2.349561     -3.796623      8.918733
  H       0.228596     -6.506613      8.693515
  H      -1.246839     -5.985769      9.544282
  H       0.316582     -5.253616      9.946645
  H       1.494909     -4.802962      7.223516
  H       1.409433     -3.577053      8.504642
  H       0.771157     -3.212643      6.881895
  H      -0.352243     -5.657870      6.215958
  H      -1.345627     -4.211063      6.111351
  H      -3.455222     -5.598579      8.523970
  H      -3.807203     -4.392650      7.277657
  H      -4.514781     -6.022105      7.160158
  H      -2.950550     -8.089977      6.807305
  H      -1.185073     -7.818703      6.865274
  H      -2.185711     -7.430577      8.264076
  N      -4.067956     -3.281963      5.264856
  N      -4.073006     -2.363390      5.958937
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025264390525
  N      -3.111408     -3.868785      2.497842
  C      -3.331678     -4.604156      1.248314
  C      -2.938745     -6.051816      1.476070
  N      -3.680200     -6.563734      2.650117
  C      -5.038099     -7.015415      2.273210
  C      -5.955680     -6.846018      3.462641
  N      -5.842756     -5.478504      3.995698
  Mo     -3.947540     -4.818443      4.081331
  N      -2.794556     -6.017824      5.201586
  C      -1.994006     -6.926126      4.365970
  C      -2.916692     -7.609758      3.374134
  H      -1.489712     -7.703694      4.956130
  H      -1.193568     -6.384819      3.823783
  H      -3.632806     -8.232097      3.928414
  H      -2.373070     -8.251849      2.658062
  H      -6.980682     -7.073912      3.129894
  H      -5.711651     -7.599625      4.237499
  H      -5.389712     -6.374165      1.453137
  H      -5.013028     -8.059324      1.910876
  H      -2.726249     -4.232383      0.413916
  H      -4.384255     -4.539967      0.912493
  H      -1.865394     -6.089791      1.708484
  H      -3.130912     -6.689734      0.593577
  C       0.862202      0.777643      1.254222
  C      -0.024991     -0.375725      1.729455
  C      -0.971454     -0.983010      0.669107
  C      -1.999697      0.067948      0.210021
  C      -0.154148     -1.396950     -0.572434
  C      -1.672456     -2.307463      1.123711
  C      -2.432943     -2.509426      2.463941
  C      -1.431958     -2.507021      3.631167
  C      -3.503710     -1.421340      2.646013
  C      -6.814411     -2.447320      0.643650
  C      -6.892961     -3.501435      1.748127
  C      -8.258302     -3.659007      2.449583
  C      -8.703793     -2.327112      3.080964
  C      -9.331765     -4.060624      1.418749
  C      -8.234525     -4.819576      3.487293
  C      -7.135829     -4.999808      4.581262
  C      -7.668059     -6.054435      5.582010
  C      -6.944767     -3.713006      5.376304
  C      -0.789717     -2.633531      9.818657
  C      -1.372811     -3.396429      8.627598
  C      -0.510658     -4.551320      8.058012
  C      -0.296866     -5.639581      9.119582
  C       0.869149     -4.001574      7.648176
  C      -1.142373     -5.092702      6.743422
  C      -2.417057     -5.982940      6.652702
  C      -3.618586     -5.457110      7.448062
  C      -2.160135     -7.417083      7.170242
  H       0.270268      1.609142      0.845078
  H       1.446708      1.175345      2.096540
  H       1.576228      0.461538      0.480944
  H       0.616318     -1.177726      2.130375
  H      -0.631207     -0.012345      2.573142
  H      -2.737813     -0.383692     -0.470369
  H      -2.545564      0.514795      1.049779
  H      -1.503708      0.882170     -0.337625
  H       0.660538     -2.085232     -0.298745
  H       0.286649     -0.524262     -1.073632
  H      -0.797939     -1.909109     -1.304067
  H      -2.381107     -2.497723      0.304092
  H      -0.911755     -3.106551      1.071799
  H      -1.006204     -1.513691      3.809054
  H      -0.611429     -3.209545      3.423877
  H      -1.917175     -2.824027      4.558113
  H      -4.155564     -1.663160      3.490861
  H      -3.048191     -0.440109      2.840298
  H      -4.127329     -1.339791      1.744580
  H      -5.801535     -2.425578      0.214010
  H      -7.515682     -2.647548     -0.179475
  H      -7.025125     -1.438162      1.026299
  H      -6.128506     -3.278363      2.506981
  H      -6.613814     -4.482613      1.329356
  H      -8.958688     -1.595717      2.300208
  H      -9.602171     -2.475889      3.699343
  H      -7.927882     -1.879972      3.713927
  H     -10.293798     -4.254629      1.918056
  H      -9.040265     -4.976691      0.881154
  H      -9.498967     -3.267281      0.676283
  H      -8.281975     -5.758409      2.910692
  H      -9.197295     -4.771965      4.025591
  H      -6.890023     -6.286524      6.324199
  H      -7.969348     -6.989769      5.090456
  H      -8.545965     -5.659193      6.112727
  H      -7.924649     -3.348185      5.714447
  H      -6.324921     -3.895648      6.262565
  H      -6.468343     -2.926824      4.783653
  H      -0.577100     -3.297796     10.669452
  H       0.141282     -2.108042      9.562893
  H      -1.506223     -1.875863     10.168036
  H      -1.576214     -2.686497      7.807933
  H      -2.351485     -3.799508      8.921304
  H       0.228066     -6.508434      8.695458
  H      -1.247641     -5.988753      9.546451
  H       0.315340     -5.255823      9.948964
  H       1.493833     -4.803736      7.226499
  H       1.407195     -3.577951      8.507747
  H       0.768973     -3.213852      6.884827
  H      -0.352902     -5.659099      6.217875
  H      -1.347438     -4.213045      6.113658
  H      -3.457287     -5.602141      8.525064
  H      -3.808649     -4.396165      7.278165
  H      -4.515854     -6.025684      7.160217
  H      -2.949887     -8.093267      6.808551
  H      -1.184544     -7.820789      6.867259
  H      -2.185915     -7.433613      8.265840
  N      -4.064708     -3.283272      5.265843
  N      -4.069775     -2.365028      5.960301
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658557-PPUz/orca E -5715.025266620853
  N      -3.109100     -3.870562      2.498860
  C      -3.327507     -4.607309      1.249701
  C      -2.935413     -6.054911      1.479138
  N      -3.678549     -6.566031      2.652426
  C      -5.036674     -7.016117      2.274409
  C      -5.955113     -6.844723      3.463080
  N      -5.840360     -5.477096      3.995869
  Mo     -3.944278     -4.820157      4.082861
  N      -2.794024     -6.021449      5.204102
  C      -1.993904     -6.930700      4.369238
  C      -2.916901     -7.613035      3.376843
  H      -1.491260     -7.708955      4.959929
  H      -1.192218     -6.390614      3.827674
  H      -3.634314     -8.234320      3.930639
  H      -2.373769     -8.255824      2.660973
  H      -6.980223     -7.071195      3.129697
  H      -5.712734     -7.598508      4.238301
  H      -5.386571     -6.375066      1.453462
  H      -5.012585     -8.060339      1.912905
  H      -2.720232     -4.236508      0.416248
  H      -4.379437     -4.543083      0.911688
  H      -1.862407     -6.093114      1.713176
  H      -3.126513     -6.693185      0.596653
  C       0.851792      0.784921      1.246916
  C      -0.031527     -0.370375      1.724386
  C      -0.978361     -0.980713      0.666147
  C      -2.009981      0.067418      0.208319
  C      -0.162246     -1.393329     -0.576672
  C      -1.675025     -2.306762      1.122629
  C      -2.433008     -2.509875      2.464053
  C      -1.429788     -2.505529      3.629612
  C      -3.505084     -1.423479      2.647390
  C      -6.807801     -2.450169      0.637974
  C      -6.887824     -3.502708      1.743868
  C      -8.252627     -3.655201      2.447553
  C      -8.692653     -2.321253      3.078439
  C      -9.329087     -4.053945      1.418772
  C      -8.231120     -4.815242      3.485878
  C      -7.133225     -4.996600      4.580588
  C      -7.667586     -6.050031      5.581464
  C      -6.940759     -3.709666      5.375000
  C      -0.791504     -2.638201      9.823299
  C      -1.374444     -3.400594      8.631869
  C      -0.511712     -4.554590      8.061480
  C      -0.297116     -5.643486      9.122295
  C       0.867706     -4.003813      7.651807
  C      -1.143323     -5.095570      6.746610
  C      -2.417710     -5.986421      6.655504
  C      -3.619959     -5.460429      7.449638
  C      -2.160628     -7.420240      7.173534
  H       0.257084      1.615107      0.839098
  H       1.437501      1.183968      2.087732
  H       1.564689      0.470425      0.471934
  H       0.612566     -1.170465      2.124643
  H      -0.637462     -0.008035      2.568762
  H      -2.749606     -0.386759     -0.468670
  H      -2.553897      0.515065      1.048927
  H      -1.517293      0.881475     -0.342491
  H       0.654848     -2.079229     -0.304225
  H       0.275305     -0.519896     -1.079343
  H      -0.806064     -1.907635     -1.306752
  H      -2.384430     -2.499172      0.304202
  H      -0.912282     -3.103840      1.069893
  H      -1.003775     -1.511841      3.804861
  H      -0.609667     -3.208331      3.421718
  H      -1.912876     -2.820639      4.558399
  H      -4.155001     -1.665065      3.493620
  H      -3.050877     -0.441312      2.839906
  H      -4.130620     -1.343733      1.747216
  H      -5.795294     -2.431355      0.207316
  H      -7.510321     -2.649699     -0.184229
  H      -7.015791     -1.440029      1.019553
  H      -6.121472     -3.281396      2.501361
  H      -6.612503     -4.485266      1.325639
  H      -8.947516     -1.590008      2.297528
  H      -9.589776     -2.466725      3.699386
  H      -7.913778     -1.875600      3.708781
  H     -10.291187     -4.243354      1.919679
  H      -9.042076     -4.971901      0.881962
  H      -9.494194     -3.260938      0.675476
  H      -8.279926     -5.754172      2.909564
  H      -9.194083     -4.765919      4.023633
  H      -6.890382     -6.282628      6.324324
  H      -7.969660     -6.985199      5.090112
  H      -8.545380     -5.653512      6.111381
  H      -7.920364     -3.342935      5.711873
  H      -6.322226     -3.892705      6.262057
  H      -6.462309     -2.924712      4.782308
  H      -0.574691     -3.303358     10.672318
  H       0.137090     -2.108971      9.566603
  H      -1.509840     -1.883796     10.175846
  H      -1.578193     -2.690260      7.812624
  H      -2.352920     -3.804312      8.925280
  H       0.227890     -6.511901      8.697335
  H      -1.247512     -5.993333      9.549459
  H       0.315407     -5.260151      9.951624
  H       1.492946     -4.805508      7.230027
  H       1.405337     -3.579882      8.511499
  H       0.766839     -3.216078      6.888549
  H      -0.353637     -5.661403      6.220774
  H      -1.348822     -4.215816      6.117028
  H      -3.460013     -5.605229      8.526842
  H      -3.809536     -4.399502      7.278946
  H      -4.517093     -6.028677      7.160760
  H      -2.949548     -8.096927      6.810861
  H      -1.184398     -7.823329      6.871742
  H      -2.187689     -7.436835      8.269115
  N      -4.060426     -3.284761      5.267275
  N      -4.065597     -2.366496      5.961811
